Frequency Vibrational Modes Research Articles

Solving the Puzzle of the Carbonic Acid Vibrational Spectrum - an Anharmonic Story.

Against the general belief that carbonic acid is too unstable for synthesis, it was possible to synthesize the solid[1,2] as well as gas-phase carbonic acid.[3] It was suggested that solid carbonic acid might exist in Earth's upper troposphere and in the harsh environments of other solar bodies,[4] where it undergoes a cycle of synthesis, decomposition, and dimerization.[5] To provide spectroscopic data for probing the existence of extraterrestrial carbonic acid,[2,6] matrix-isolation infrared (MI-IR) spectroscopy has shown to be essential.[3,4,6-8] However, early assignments within the harmonic approximation using scaling factors impeded a full interpretation of the rather complex MI-IR spectrum of H2CO3. Recently, carbonic acid was detected in the Galactic center molecular cloud,[9] triggering new interest in the anharmonic spectrum.[10] In this regard, we substantially reassign our argon MI-IR spectra based on accurate anharmonic calculations. We calculate a four-mode potential energy surface (PES) at the explicitly correlated coupled-cluster theory using up to triple-zeta basis sets, i. e., CCSD(T)-F12/cc-pVTZ-F12. On this PES, we perform vibrational self-consistent field and configuration interaction (VSCF/VCI) calculations to obtain accurate vibrational transition frequencies and resonance analysis of the fundamentals, first overtones, and combination bands. In total, 12 new bands can be assigned, extending the spectral data for carbonic acid and thus simplifying detection in more complex environments. Furthermore, we clarify disputed assignments between the cc- and ct-conformer.

Development of linear bearing equipment for modal testing of low-frequency weakly damped spacecraft structures

This article presents the results of a study of the bearing capacity and dissipative properties of an aerostatic linear bearing developed at JSC RESHETNEV for modal testing of complex structures. When selecting equipment for modal testing, the main condition is the requirement to minimize the distortions introduced into the determined dynamic characteristics: frequencies of natural vibration modes, the vibration modes themselves, as well as modal masses and damping coefficients. In other words, all equipment used for ground-based modal testing should ideally have zero added mass, stiffness and friction. The main systems containing elements that create dissipative forces that affect the determination of damping coefficients are systems for weight compensation and vibration excitation on natural modes. The weight compensation system usually contains either elastic elements or a system of guides with rolling or sliding bearings. If the former bring additional rigidity and mass to the test object, the latter bring mass and friction (dry or viscous), which increases the error in determining the dynamic characteristics. The excitation of vibrations on natural modes, in most cases, is carried out by electrodynamic vibrators consisting of a magnetization coil (or permanent magnet) and a movable coil moving in a magnetic gap. The movable coil is oriented in the magnetic gap using a special system containing either elastic elements or a linear guide bearing. Vibrators with elastic coil suspension elements cannot be used for modal tests of extended structures with low rigidity. The problem of creating an ideal bearing to replace classic linear (sliding or roller) ones arose during preparation for modal tests of the wing of a solar battery of a spacecraft (SC). Aerostatic bearings (supports) have virtually zero friction and sufficient load-bearing capacity, in which compressed air acts as a lubricant, eliminating physical contacts of the interacting surfaces. To confirm the possibility of using aerostatic bearings in equipment for conducting modal tests of extended structures with low frequencies of natural oscillations, comparative tests of a roller and aerostatic bearing were carried out. During the tests, optimal air flow parameters (nozzle diameter, operating pressure and gap) were selected, which ensure the required load-bearing capacity for radial forces and torques (bending and torsion). A comparative assessment of dissipative properties was carried out when measuring the attenuation parameters of single-mass harmonic oscillators, which include aerostatic and roller linear bearings. With a nozzle diameter of 0.6 mm, a working gap of 40 μm and a bearing input pressure of 1.0 bar, the logarithmic decrement of oscillations of the harmonic oscillator with an aerostatic bearing was 0.084, which is more than 28 times lower than the logarithmic decrement of oscillations of an oscillator with a roller bearing. The conducted studies confirmed the possibility of using the developed aerostatic bearing in test systems used in modal tests of large-sized transformable spacecraft structures.

Structural and electronic properties of AgNPs adsorbed by glucose molecules determined using DFT theory

In order to build and design stable molecular structures of α‐D‐glucose molecules after adding to a cluster of silver atoms, an optimization process was precisely carried out for α‐D glucose/Ag3 molecule at low energy. The correlation between glucose molecule and silver atoms is evaluated by investigating configurational and electronic features of the named molecules by adopting the Density functional theory DFT using the hybrid B3LYP functional and 6–311+G∗ as a basis set for C, O, and H atoms, while LANL2DZ set for silver (Ag) atoms. Frequencies of vibrational modes are essential analyses that have been instrumental in understanding the IR spectra of studied molecules. These analyses enable the detection of the active groups along the spectrum chart including C–O–C, C=O, C–O, O–H, C–C and C–H peaks confirming the previous experimental findings. Another important finding is the energy gap (Eg) obtained by the difference between the higher occupied molecular orbital (HOMO) and lower unoccupied molecular orbital (LUMO). Remarkably, Eg was found to increase from 3.440 to 4.358 eV in a configuration consisting of two glucose molecules with one Ag atom (2α‐D glucose/Ag-C12H24O12Ag) to another with one glucose molecule with three Ag atoms (α‐D glucose/Ag3-C6H12O6Ag3) configuration. Additionally, the potential of the molecular electrostatic isosurface (MEP) in 3D diagram for two configurations is clarified by the colour-coded bar with the distributions of charge density distributions to examine the nucleophilicity and electrophilicity behaviour.

Fluid–acoustic–structure resonance mechanism of a plane cascade via a low-speed wind tunnel test

Acoustic resonance is an important factor that contributes to aeroengine compressor failure. In this study, a plane cascade of compressor blades was designed to reproduce acoustic resonance via a low-speed wind tunnel test. A high-frequency hot-wire, microphone and strain gauge were used to synchronously measure the fluid, acoustic and structural parameters. We analysed the variation in the amplitude and frequency of the multi-field parameters with increasing mean flow velocity and explored the multi-field interaction mechanism that induces the acoustic resonance of the plane cascade. The plane cascade effectively reproduced the acoustic resonance phenomenon. The first-order acoustic-mode frequency of the plane cascade flow duct, second-order torsional vibration mode frequency of the blade and shedding mode frequency of the tip clearance leakage vortex were equal under acoustic resonance. The fluid, acoustic and structural fields showed a strong interaction effect, achieving the maximum blade vibration amplitude and causing fatigue cracks of torsional vibration at the blade root. The frequency lock-in region of the compressor plane cascade was divided into an ‘acoustic–structure’ interaction region, a ‘fluid–acoustic–structure’ interaction region and a first-order acoustic-mode dominant region with increasing mean flow velocity, which demonstrates an interesting phenomenon in which the fluid–acoustic–structure modes compete: acoustic mode > blade vibration mode > vortex shedding mode. The results demonstrate a unique approach to the study of acoustic resonance that provides insight into the acoustic resonance mechanism in a cascade of compressor blades.

Raman spectroscopic insights into the pressure-induced phase transition in natural elbaite

Tourmaline [XY₃Z₆(T₆O₁₈)(BO₃)₃V₃W] is a potential carrier for water and boron cycles in the Earth's interior. Its high-pressure structural behavior has been extensively investigated by single-crystal or powder X-ray diffraction. Here, we collected Raman spectroscopy data of natural elbaite with two different compositions (Fe-poor elbaite and Fe-rich elbaite) up to 35.1 GPa to complementarily characterize the structural modifications proposed by previous studies. Our results reveal two clear discontinuous changes in high-pressure Raman spectra of both samples. The first change occurred at around 15 GPa, characterized by changes in Raman peak intensity, and the pressure dependence of the frequencies of several lattice vibration modes and hydroxyl stretching vibrations. The second change emerged at around 26 GPa and was marked by the systematic appearance of new Raman peaks. Based on previous X-ray diffraction studies, the change at around 26 GPa is likely caused by a phase transition from rhombohedral R3m to rhombohedral R3, whereas the change at around 15 GPa is likely caused by a change in compression mechanism. Furthermore, the WOH stretching vibrations at 3691 cm−1 in Fe-rich elbaite exhibited a negative pressure coefficient, contrasting with the positive pressure coefficient observed in Fe-poor elbaite, suggesting a significant influence of chemical composition on the evolution of stretching vibration in WOH groups under high pressure. After release of pressure, the spectra return to their initial state, indicating the reversibility of all observed changes.

Confinement Effects of Two-dimensional Surfaces on Water Adsorption and Dissociation over Pt(111).

It has been established that the confined space created by stacking a two dimensional (2D) surface atop a metal catalyst serves as a nano-reactor. According to recent research, when a graphene (Gr) overlayer encloses a Pt catalyst from above, the activation barrier for the water dissociation reaction, a process with major industrial significance, decreases. In order to investigate how the effect of confinement varies among different two-dimensional (2D) materials, we study the adsorption and dissociation barriers of water molecule on Pt(111) under graphene, hexagonal boron nitride (h-BN), and heptazine-based graphitic carbon nitride (g-C3N4) layers using density functional theory calculations. Our findings reveal that the strength of adsorption does not decrease consistently with a reduction in the height of the 2D overlayer. Furthermore, a smaller barrier is not always the consequence of poorer adsorption of the reactant. We also examine the effect of confinement on the shape of the reaction path, on the frequencies of vibrational modes, and on the rate constants derived using the harmonic transition state theory. Overall, all three of the 2D surfaces cause a decrease in barrier height and a weakening of adsorption, though to differing degrees due to a mix of mechanical, geometric and electronic variables.

Localized rail third-order bending mode causes high-order polygonization of high-speed train wheels

The formation mechanism of high-order (mainly 18 ∼ 23) polygonization of high-speed train wheels has been debated for over a decade. Currently, researchers believe that the mechanisms leading to the high-order polygonization of high-speed train wheels mainly include: (A) vibration of bogie components, (B) self-excited vibration of wheel-rail friction, (C) third-order bending (B3) modal vibration of a segment of localized rail constrained by a bogie, etc. Of these, mechanism C was previously proposed by our team and has been insisted on until now, although it is highly controversial. To further prove the plausibility of mechanism C, through rail modal tests, vehicle tracking tests, and dynamics simulation analyses, this paper systematically proves that (1) the rail B3 mode can induce resonance of the wheel-rail system, which is the fundamental factor causing the high-order polygonization of high-speed train wheels, and (2) there is no significant frequency shift between the vibration frequency of the excited rail B3 mode and the passing frequency of the formed polygonal wheel, with an extreme difference being less than the wheel rotation frequency.

Synthesis, characterization and structure-property relations in mullite-type Pb2(Pb1−x Sn x )O4 solid solution

Abstract The crystal structures of both Pb2PbO4 (Pb3O4) and Pb2SnO4 at room temperature can be described using mullite-type setting in the space groups P42/mbc and Pbam, respectively. At what chemical extend the crystal structure prefers either of the space groups would be an excellent playground in the Pb2(Pb1−x Sn x )O4 solid solution. Members of the solid solutions have been prepared by solid-state reactions carried out in sealed quartz tubes. Each sample has been found to be phase pure confirmed by X-ray powder diffraction data Rietveld refinement. Samples with higher tin content require higher synthesis temperatures, and controlled decomposition of Pb3O4 serves as the source for both Pb2+ and Pb4+ cations. Since the Pb4+ cation is larger than Sn4+, the MO6 polyhedral volume decreases with increasing Sn-content. As such, each metric parameter shows a linear trend following Vegard’s rule. The concomitant contraction of the MO6 octahedra and the high stereo-chemical activity of the 6s 2 lone electron pairs of lead in the Pb2+O4 distorted pyramid results in symmetry reduction. DFT suggests dynamical instability of the tetragonal Pb3O4 while Pb2SnO4 keeps orthorhombic symmetry at low temperatures, which agrees well with the experimental findings. The global blue shift of the vibrational mode frequencies is explained by the quasi-harmonic approach. The indirect band-gap linearly increases from 2.1(1) eV (x = 0) to a maximum value of 2.5(1) eV for x = 0.8 followed by a sharp drop towards Pb2SnO4. Thermogravimetric analysis demonstrates higher thermal stability with increasing Sn-content, which is explained in terms of higher bond strength of Sn–O than that of Pb–O in the MO6 octahedra.

Synchronized shock wave and compliant wall interactions: Experimental characterization and aeroelastic modeling

The static and dynamic interaction of a normal shock wave (upstream Mach number 1.35) with a compliant wall is characterized experimentally by schlieren visualizations and an optical displacement sensor. Depending on the location of the shock wave along the compliant wall, three different regimes of interaction are found: large-amplitude synchronized regime, small-amplitude synchronized regime and unsynchronized regime. The regime of large-amplitude synchronized oscillations is found for shock locations close to the mid-point of the compliant wall along the streamwise direction; at this location, the coupled system locks to the second vibration frequency of the structure. Three regimes of small-amplitude synchronized oscillations are found depending on the shock position. When the shock is located upstream the center of the compliant wall, the shock may oscillate either periodically at the frequency of the first vibration mode or quasi-periodically with highest amplitudes at the three frequencies of the vibration modes. When the shock is located downstream the center of the compliant wall, the shock oscillates periodically at the frequency of the third vibration mode. Finally, close to the trailing edge of the compliant wall, the shock oscillation is not synchronized with the compliant wall which oscillates with a very small amplitude. An empirical model is proposed to investigate the energy exchange between the flow and the compliant wall during the limit cycle oscillations. A negative aerodynamic damping – and, hence, the possibility of a limit cycle – is observed when a sufficiently extended separation is considered in the model for the pressure distribution at the wall.

Pressure-induced phase transition in nanostructured cation-deficient Zn0.34Fe2.53☐0.13O4 ferrite

The crystal structure and vibrational spectra of cation-deficient nanostructured zinс ferrite Zn0.34Fe2.53☐0.13O4 (where ☐ denotes the cation vacancies) have been studied using X-ray diffraction and Raman spectroscopy methods in the pressure range of 0–34 GPa. Our results indicate a phase transition from the initial cubic phase with space group Fd3‾m to a high-pressure phase with orthorhombic symmetry of Bbmm at pressures above 18 GPa. This phase transition is accompanied by changes in lattice parameters, unit cell volume, interatomic bond lengths, and vibration mode frequencies.

Role of chalcogen vacancies and hydrogen in the optical and electrical properties of bulk transition-metal dichalcogenides

Like in any other semiconductor, point defects in transition-metal dichalcogenides (TMDs) are expected to strongly impact their electronic and optical properties. However, identifying defects in these layered two-dimensional materials has been quite challenging with controversial conclusions despite the extensive literature in the past decade. Using first-principles calculations, we revisit the role of chalcogen vacancies and hydrogen impurity in bulk TMDs, reporting formation energies and thermodynamic and optical transition levels. We show that the S vacancy can explain recently observed cathodoluminescence spectra of MoS2 flakes and predict similar optical levels in the other TMDs. In the case of the H impurity, we find it more stable sitting on an interstitial site in the Mo plane, acting as a shallow donor, and possibly explaining the often observed n-type conductivity in some TMDs. We also predict the frequencies of the local vibration modes for the H impurity, aiding its identification through Raman or infrared spectroscopy.

Frequency Regulation in Nanocomposite Sandwich Joined Conical-Conical Shells with Open Cell Foam Partially Supported by Pasternak Elastic Foundation Using GDQ

This study investigated the natural vibration of a sandwich conical-conical shell that is partially supported by Winkler–Pasternak foundations. The sandwich system comprises an open-cell foam (OCF) core and laminated composite face sheets reinforced with graphene platelets using functionally graded models (FG-GPLRC). To account for through-the-thickness shear deformations and rotary inertias, the first-order theory of shells is combined with Donnell-type kinematic assumptions. Hamilton’s principle is utilized to establish the general motion equations and related boundary and continuity conditions. The resulting system of equations is discretized using the semi-analytical generalized differential quadrature (GDQ) approach. An eigenvalue problem is formulated to analyze the corresponding mode shapes and vibration frequencies for the shell ends and continuity criteria under various boundary conditions. Parametric experiments are conducted for sandwich conical-conical shells partially supported by Winkler–Pasternak foundations. This study examined the impact of multiple factors on the frequency of a joined shell structure, including the total thickness, FG-GPL face sheet thickness, various boundary conditions, the length of each cone segment, and the Winkler and shear elastic foundation. Notably, this research also analyzed the effects of a partial elastic foundation on the structure’s frequency for the first time.

Approximate closed-form solutions for free vibration of circular arches with discrete lateral braces

Discrete lateral braces are commonly employed to enhance the out-of-plane stability of arches. However, these braces generate coupling effects among vibration modes, which significantly impact the vibration characteristics of the arches. This paper presents an analytical solution for the free vibration analysis of two-hinged arches with equally-spaced lateral translational and/or rotational braces. A simplified method of evaluating the fundamental frequency for the out-of-plane vibration of arches with equally-spaced lateral braces is introduced. The method relies on the conventional approach of representing arch braces through elastic springs, but here the out-of-plane deflection of the braced arch is constructed by adding related coupled sinusoidal functions to that of the unbraced arch, satisfying both the boundary and kinematic conditions. Subsequently, the fundamental frequency and threshold bracing stiffness or stiffness requirement are derived using the Rayleigh–Ritz method. Finite element analysis (FEA) is applied to investigate the flexural-torsional vibration mode and fundamental frequency of arches with discrete braces, and the results from FEA closely match the theoretical predictions. The effects of number of lateral translational and/or rotational brace, out-of-plane slenderness, included angle, bracing stiffness and bracing position on the fundamental frequency are comprehensively analyzed. It is found that when the fundamental frequency of the braced arch increases due to changes in bracing stiffness, the mode shape displays more intricate behavior, rather than following a straightforward low-to-high mode growth pattern. Furthermore, it is observed that in some cases, the addition of rotational bracing stiffness can markedly enhance the maximum fundamental frequency of the arch with both translational and rotational braces.

Fingerprint Raman spectroscopy for two-dimensional MoS2x Se2(1−x) alloys

Two-dimensional transition metal dichalcogenides (TMDs) and alloys based on them, is a promising platform for creating opto- and nanoelectronic devices. For layered alloys, there is a strong need to theoretically determine the frequencies of vibrational modes and dependences of their energies on the stoichiometric composition. By comparing experimentally measured Raman modes with theoretical predictions, it becomes possible to determine the stoichiometric composition of the manufactured alloys. In this work, we investigated the vibrational properties of monolayer MoS2x Se2(1−x) alloys utilizing density functional theory method and confirmed them experimentally by Raman spectroscopy. The dependence of A1ʹ and E1 2g ‘dactylographic’ modes on the stoichiometric composition of alloys has been calculated. When in pure MoSe2 structure Se atoms are substituted by S atoms, the in-plane E1 2g (S–Mo), E1 2g (Se–Mo) and out-plane A1ʹ (S–Mo) modes shifted linearly in x to higher frequencies, while the out-plane A1ʹ (Se–Mo) mode did the same in nonlinear way. We also identified the E1 2g (Se–Mo–S) mode, which specific for the MoS2x Se2(1-x) alloys and does not appear in pure two-component TMDs.

Transfer of III-nitride epitaxial layers onto pre-patterned silicon substrates for the simple fabrication of free-standing MEMS

In recent years, the remarkable properties and potential applications of III-nitride (III-N) semiconductors have sparked a significant interest in the field of microelectromechanical systems (MEMS). Traditionally, III-N MEMS are fabricated through a process involving the epitaxial growth of III-N epilayers on a silicon substrate followed by etching the handle wafer to generate free-standing structures. In this study, we explore the potential of a relatively simple approach based on the two-dimensional (2D) material-based liftoff and transfer to fabricate III-N mechanical resonators. The methodology involves van der Waals epitaxy of III-N layers on 2D hexagonal-boron nitride (h-BN), which leverages the weak van der Waals adhesion between h-BN layers to lift off and transfer these layers from their original growth substrate to an alternative host substrate. The employed method is demonstrated by fabricating 600 nm thick GaN/AlGaN and 2.5 μm thick h-BN micro-resonators onto pre-patterned cavities etched in silicon substrates. These devices are characterized using laser Doppler vibrometry, enabling the observation of well-defined modes of vibration and resonant frequencies. Furthermore, finite element method simulations are performed to gain insights into the experimental observations and the mechanical properties of the transferred layers. This approach could be extended to transfer high-quality III-N MEMS devices onto various host substrates, including flexible substrates, and could be used to assess the mechanical properties of emerging III-N semiconductor materials.

String loop vibration around Schwarzschild black hole

String loop vibrations in a central plane of a Schwarzschild black hole are investigated for various string equations of state. We discuss string loop stability and derive frequencies of vibrational modes. Using the vibrating string loop model we fit the quasi-periodic oscillation (QPO) observed in X-ray signal coming from some compact sources. We demonstrate how the string-loop parameters are related to the radial and vertical fundamental vibration modes, and how the vibrational instability can be related to the Q-factor characterizing the observed QPOs.

Electron transfer rate modulation with mid-IR in butadiyne-bridged donor-bridge-acceptor compounds.

Controlling electron transfer (ET) processes in donor-bridge-acceptor (DBA) compounds by mid-IR excitation can enhance our understanding of the ET dynamics and may find practical applications in molecular sensing and molecular-scale electronics. Alkyne moieties are attractive to serve as ET bridges, as they offer the possibility of fast ET and present convenient vibrational modes to perturb the ET dynamics. Yet, these bridges introduce complexity because of the strong torsion angle dependence of the ET rates and transition dipoles among electronic states and a shallow torsion barrier. In this study, we implemented ultrafast 3-pulse laser spectroscopy to investigate how the ET from the dimethyl aniline (D) electron donor to the N-isopropyl-1,8-napthalimide (NAP) electron acceptor can be altered by exciting the CC stretching mode (νCC) of the butadiyne bridge linking the donor and acceptor. The electron transfer was initiated by electronically exciting the acceptor moiety at 400 nm, followed by vibrational excitation of the alkyne, νCC, and detecting the changes in the absorption spectrum in the visible spectral region. The experiments were performed at different delay times t1 and t2, which are the delays between UV-mid-IR and mid-IR-Vis pulses, respectively. Two sets of torsion-angle conformers were identified, one featuring a very fast mean ET time of 0.63 ps (group A) and another featuring a slower mean ET time of 4.3 ps (group B), in the absence of the mid-IR excitation. TD-DFT calculations were performed to determine key torsion angle dependent molecular parameters, including the electronic and vibrational transition dipoles, transition frequencies, and electronic couplings. To describe the 3-pulse data, we developed a kinetic model that includes a locally excited, acceptor-based S2 state, a charge separated S1 state, and their vibrationally excited counterparts, with either excited νCC (denoted as S1Atr, S1Btr, S2Atr, and S2Btr, where tr stands for the excited triplet bond, νCC) or excited daughter modes of the νCC relaxation (S1Ah, S1Bh, S2Ah, and S2Bh, where h stands for vibrationally hot species). The kinetic model was solved analytically, and the species-associated spectra (SAS) were determined numerically using a matrix approach, treating first the experiments with longer t1 delays and then using the already determined SAS for modeling the experiments with shorter t1 delays. Strong vibronic coupling of νCC and of vibrationally hot states makes the analysis complicated. Nevertheless, the SAS were identified and the ET rates of the vibrationally excited species, S2Atr, S2Btr and S2Bh, were determined. The results show that the ET rate for the S2A species is ca. 1.2-fold slower when the νCC mode is excited. The ET rate for species S2B is slower by ca. 1.3-fold if the compound is vibrationally hot and is essentially unchanged when the νCC mode is excited. The SAS determined for the tr and h species resemble the SAS for their respective precursor species in the 2-pulse transient absorption experiments, which validates the procedure used and the results.

A formally exact theory to construct nonreactive forcefields using linear regression to optimize bonded parameters.

This article derives theoretical foundations of force field functional theory (FFFT). FFFT studies topics related to the functional representation of nonreactive forcefields to achieve various desirable properties such as: (a) formal exactness of the forcefield's energy functional under certain conditions, (b) a formally exact ansatz separating the bonded potential energy from the nonbonded potential energy within a bonded cluster in a way that enables bonded parameters to be optimized using linear regression instead of requiring nonlinear regression, (c) the potential energy's continuous differentiability to various orders with respect to energetically accessible internal coordinate displacements within a subdomain defined by one electronic ground state, (d) forcefield design that guarantees the reference ground-state geometry is exactly reproduced as an equilibrium structure on the forcefield's potential energy landscape, (e) reasonably accurate and broadly applicable frugal model potentials, (f) computationally efficient embedded feature selection that identifies and removes unimportant forcefield terms, (g) well-designed methods to parameterize the forcefield from quantum-mechanically-computed and (optionally) experimental reference data, and (h) forcefields that approximately reproduce experimentally-measured properties. This article also introduces: (1) an angle-bending model potential that more accurately describes physical dynamics and is continuously differentiable to all orders with respect to internal coordinate displacements even when the bond angle is linear (i.e., θ = π (180°)) and (2) a first-principles-derived stretch potential that accurately describes short-range Pauli repulsion and the long-range bond dissociation energy. This new angle-bending potential gave good agreement to CCSD quantum-chemistry calculations for CaH2, CO2, H2O, HNO, Li2O, NO2, NS2, SF2, SiH2, and SO2 molecules. This new bond-stretch potential reproduced the first 12+ and 30+ vibrational energy levels of H2 and O2 molecules, respectively, within a few percent of experimental values. Studying the C-F bond stretch in C6F6 as an example, the new ansatz (item (b) above) reduced sensitivity of the optimized force constant's value to choice of nonbonded interaction parameters by an order of magnitude compared to the old ansatz. Normal mode analysis of optimized flexibility models for CO2, H2O, HNO, and SO2 molecules yielded vibrational transition frequencies within a few percent of experimental values. These results demonstrate advantages of this new approach.

Gold Nanodrum Resonators.

Nanodrum resonators have been fabricated using nanometer-thick gold films as the drumheads. The fabrication method is favorable for large-area array manufacture of arbitrary shapes. The drum resonators exhibit fundamental mode vibration frequencies in the MHz regime. We use the stretched-plate model to describe the natural vibrations of the drum. The Q factor of the fundamental mode increases as the thickness of the drum increases and decreases as the drum diameter goes up. The highest Q factor of the fundamental mode reaches 290 at room temperature and atmospheric pressure. Based on the deduced material properties we estimate that the resonator has a mass sensitivity of 1.11 × 10-22 g/Hz.

Reduced resonance frequency and enhanced coupling coefficient in fishtailing magnetoelectric resonator

Reducing the resonance frequency of the first-order longitudinal vibration mode for a bulk magnetoelectric (ME) resonator has been a challenge for very low frequency (VLF) magnetic sensing and transmitting application. In this work, we design and fabricate a fishtailing ME resonator that reduces the anti-resonance frequency from 18.8 to 12.2 kHz and the resonance frequency from 18.2 to 11.5 kHz compared with conventional 1–1 typed resonator. Meanwhile, a significant enhancement of the resonant ME coupling coefficient [from ∼8271 to ∼11 400 V/(cm Oe)] is also realized. Finite element simulation and lumped mass method are used to calculate and analyze the principles of the reduced resonance frequency and the reasons for enhanced coupling performance. The geometry tailoring method in this work is believed to inspire applications of the resonant ME effect at very low frequency.