Hexagonal Rings Research Articles

Mechanical properties of TPDH-graphene: atomistic aspect

Abstract TPDH-graphene is a new type of two-dimensional carbon material predicted by first-principles calculations to have tetragonal (T), pentagonal (P), decagonal (D) and hexagonal (H) carbon ring structures. First-principles calculations show that this special structure gives it excellent mechanical properties and promising applications in nanoelectronics. In this paper, a comprehensive test of its mechanical properties was carried out using the classical molecular dynamics (MD), mainly exploring the effects of factors such as tensile direction and temperature on its mechanical properties, and exploring the effects of introducing rectangular and circular defects on its mechanical properties. The results show that: TPDH-graphene exhibits significant anisotropy in zigzag and armchair directions, and the material exhibits some tensile toughness in armchair direction; the mechanical properties of the material are weakened at higher temperatures; the adding of defects leads to the reduction of the mechanical properties of the material in different directions to different degrees, and the The tensile toughness in the armchair direction is weakened by the addition of defects.

Adsorption and evolution of N2 molecules over ZnO monolayer: a combined DFT and kinetic Monte-Carlo insight

AbstractA large surface area, wide band gap, and unique bonding property between Zn and O atoms make the hexagonal ZnO monolayer attractive as a gas sensor. In the present work, the adsorption and evolution of nitrogen (N2) molecules over a ZnO monolayer have been studied using two different theoretical methods: van der Waals density functional theory (vdW-DFT) and kinetic Monte-Carlo (kMC) simulation. The adsorption and diffusion (hopping over the surface) energy of a N2 gas molecule has been calculated considering the different sites over the ZnO substrate using the revPBE-vdW functional. Bader charge, electron localization function analysis, density of states and band structure plotting have been used to understand the adsorption mechanism. Lateral repulsive interaction between two N2 molecules limits the maximum packing number of gas molecules within one hexagonal ring. The output of the vdW-DFT calculation has been fed to the kMC code to predict the rate of adsorption, desorption, and diffusion, along with the overall surface coverage at different temperatures and pressures. Finally, the change in the N2 adsorption energy has been predicted with the increase of the ZnO layer number.

High-efficient, polarization-insensitive, wide-angle, compact metamaterial energy harvester for S-band and C-band applications

This article proposes a polarization-insensitive compact Metamaterial (MM) energy harvester that can be used seamlessly in the S-band and C-band frequencies. It is important to focus on the limitations of many current designs of harvesters, which need to be overcome. The existing devices are large and often operate in a single frequency band, while their Energy Harvesting (EH) efficiency is low. The proposed harvester solves these problems using smart technology, using a rectangle strip with two gaps, each containing 50 Ω resistors for efficient energy collecting. Also, four hexagonal ring resonators are embedded into the cross-dumbbell configuration, connecting them with strip lines. Smaller rectangular rings surround these hexagonal rings, each with gaps labelled g1–g4. Despite its sophisticated design, the size of this harvester is (10 × 10) mm2 only. This harvester operates at frequencies of 3.5 GHz and 5.5 GHz, demonstrating remarkable absorption responses across varying polarizations and incident angles in both transverse electric (TE) and transverse magnetic (TM) modes. The simulation results indicated impressive energy harvesting efficiencies of 97% at 3.5 GHz and 98% at 5.5 GHz. In addition, experiments in an anechoic chamber with a 3 × 3 array (30 × 30) mm2 were used to confirm the efficiencies empirically. The simulated and measured results showed a strong correlation, confirming the reliability of the proposed design. The proposed MM harvester is distinguished by its high efficiency, polarization-insensitive behaviour, and compactness, making it very promising for many applications in EH.

Synthesis of Few Layers Graphene Sheets from Graphite Rod via Electrochemical Exfoliation

Graphene has many excellent properties in mechanical strength, electrical conductivity, optical transparency and thermal conductivity. The basic unit of graphene is made of hexagonal ring of carbon shape. The production of graphene in large amounts can be done using conventional ways such as chemical vapour deposition (CVD). However, the cost production is very high due to high reaction temperature. Therefore, electrochemical exfoliation could become a promising method in future because of its simple, low cost and large-scale production. Electrochemical method is performed in the manner by connecting the graphite rod to the positive terminal (anode) while the copper sheet is connected to the negative terminal (cathode) and both of were immersed into electrolyte with a distance between them. Then, due to the potential difference, the exfoliation of graphite into graphene sheets occurs. X-Ray Diffraction revealed that high amount of exfoliated graphene sheets was synthesized successfully where the peak was seen at approximately 26.60°. Fourier Transform Infrared confirmed the synthesized of graphene oxide (GO) sheets (by using H2SO4 as electrolyte) shows the higher intensity of O-H band because of strongest oxidation behaviour of H2SO4 acid among all electrolytes used in experiment. Besides. SEM images show that the morphologies of the exfoliated graphene sheets have stacked, flaky-like, wrinkled and crumpled structures.

HexagonRingCalculator: A Handy Code for Hexagonal Ring Characterization in Atomistic Simulations.

Hexagonal rings are critical to the properties of many nanomaterials by determining their mechanical strength, thermal stability, and electrical conductivity, therefore this kind of structure has been intensively concerned in computational studies. However, existing molecular dynamics (MD) simulation tools lack specialized functions for identifying and characterizing them. To address this gap, we developed HexagonRingCalculator, a tool for identifying hexagonal rings and calculating their geometric properties, including bond lengths, ring area, and circularity, directly from MD simulation data. The code facilitates the analysis of ring deformation under varying conditions, such as temperature changes. We demonstrate its functionality and accuracy through classic and ab initio MD simulations of graphene and cellulose, highlighting its potential to advance computational studies in nanomaterials.

Large 2π aromatic six-membered Al/In rings stabilized by transition-metal-like heavy alkaline earth metals

Density functional theory calculations revealed that four half-sandwich Ae(MH)6 (Ae = Sr or Ba; M = Al or In) complexes all feature large six-membered Al6/In6 rings with rare 2π aromaticity. Together with two Ca analogues, these six molecules all exhibit good thermodynamic and kinetic stabilities. Heavy Ca/Sr/Ba atoms can effectively stabilize the two hexagonal rings via both ionic and covalent interactions involving their ns, (n − 1)p and even (n − 1)d orbitals. Our work not only adds new members to the emerging 2π-aromatic ring family, but also demonstrates the critical role of the transition-metal-like behavior of Ca/Sr/Ba in stabilizing novel metalloaromatic ring structures.

Wide angle wide band polarization insensitive metamaterial absorber for C, X and Ku band application with hexagonal packaging

Abstract In this paper wide angle wide band polarization insensitive Metamaterial absorber (MA) has been proposed. The proposed unit cell structure consists of hexagonal concentric ring along with hexagonal packing. The structure is fabricated on FR4 substrate. The advantage of hexagonal packing is that it covers less area as compared to square packing. The unit cell structure is scaled w.r.t hexagonal ring and resistance of the substrate. The absorptivity achieved range from 6.54 to 14.85 GHz having Bandwidth (BW) of 8.31 GHz. The metamaterial behaviour of the structure is proven by plotting real and imaginary pat of permittivity and permeability. Absorption mechanism is shown by plotting surface current distribution at the top and bottom of the surface. The proposed MA structure is analysed for normal and oblique incidence. From the normal incidence it was found that structure has wide angle polarization insensitive. The absorptivity of the fabricated structure is measured inside the anechoic chamber. The simulated and measured plot is compared and found that both the results are very close to each other. At last, the proposed and already reported MAs are compared and from the observation it was found that proposed unit cell have larger BW compact in size, polarization insensitive and have hexagonal packing. The proposed MA covers partial C band, full X band and partial Ku band. The Proposed MA found practical applications for satellite communication, Wi-Fi devices, cordless telephone, military, air traffic control, defence tracking, vehicle speed detection.

Thermal pyrolysis behavior and mechanisms of kraft lignin using methane, H2, and H2O as reactive medium: A ReaxFF molecular dynamics simulation

Biomass has become an alternative to fossil fuels due to its capacity to provide carbon-neutral energy. However, the conversion of kraft lignin into high-value chemicals remains challenging. Hydrotreatment, utilizing CH4, H2, or H2O, enables the production of high-quality liquid hydrocarbon fuels while enhancing hydrogen utilization. Reactive molecular dynamics was employed to investigate the influence of CH4, H2, and H2O as reactive medium of kraft lignin at the atomic scale. The three reactive mediums increased the maximum heavy tar yield by 8.34%, 8.07%, and 8.53% respectively, and increased the hydrogen content of pyrolysis products. Steam conditions promote the decomposition of ether bonds, while H2 and CH4 exhibit stronger inhibitory on the decomposition of carbon hexagonal rings. A crucial role of pentagonal carbon rings as intermediates in the lignin cracking process was found. These findings provide valuable insights for optimizing the pyrolysis conditions of kraft lignin to achieve the desired product yields.

Fabrication of Self-Assembled Graphene Oxide Film and Its Application in Aqueous Zinc Metal Batteries.

Fabrication of well-dispersed thin graphene oxide (GO) films (GOFs) has always been a challenge. Herein, a quick preparation method for GOFs was developed using our homemade GO with a large lateral size. The film can be prepared in less than 2 h via a metal framework-induced self-assembly process. The thickness of the films can be as thin as ∼15.5 μm, which will be thinner with compression. When it is used as a flexible modification layer on the Zn metal for aqueous Zn-ion batteries, Zn can grow along the [010] direction in plane and stack orderly along the [002] direction even on the Cu substrate with GOF through epitaxial plating owing to negligible lattice mismatch between the (002) plane of Zn and the hexagonal ring [also (002) plane for graphite] of GO. Meanwhile, the rich O groups on the GO film can provide abundant zincophilic points and promote uniform distribution of Zn2+ around the anode. Finally, dendrite-free and dense Zn stripping/plating can be achieved and well remained. The GOF@Zn symmetric cell reveals long cyclic stability of 1300 h at 1 mA cm-2 and 1 mA h cm-2. It still can remain at 350 h even at a very high current density of 10 mA cm-2 accompanied by a high areal capacity of 10 mA h cm-2. With the same plating amount of 5 mA h cm-2, the thickness of the plated Zn is only ∼10 μm with GOF modification, very close to the theoretical value of 8.54 μm, much thinner than that without GOF (∼18 μm), indicating very dense deposition. Full cells assembled with the GOF@Zn anode and the MnO2 cathode exhibit a capacity retention rate of 71% over 1000 cycles at 0.7 A g-1, showing much better cycling performance than that using bare Zn.

A Dual CQD-Catalysis and H-Bond Acceptor for Controlling Product Selectivity and Regioselectivity in Symmetric/Unsymmetric Azoxy Arenes.

Azoxy arenes are valuable compounds in different areas of chemistry, such as organic chemistry, medicinal chemistry, and natural product chemistry. Despite their value, the regioselective synthesis of unsymmetric azoxybenzenes has remained a real challenge in the field. Herein, the product selectivity in oxidative homocoupling of anilines into symmetric azoxybenzenes was first achieved by an asparagine-functionalized CQD catalyst. Subsequently, in the cross-coupling of anilines into the unsymmetric azoxybenzenes via an ortho H-bond acceptor (HBA) on one of the coupling anilines, the regioselectivity was effectively controlled. It was demonstrated that ortho-HBA could mechanistically establish a six-membered intramolecular hydrogen-bonded ring on an N,N'-dihydroxy intermediate. The formed hydrogen bond makes the nearby nitrogen eminently suitable for the slow dehydration step. As a result, the functional oxygen of the azoxy compound is placed far from the HBA. The o-HBA mechanism also controls the regioselectivity ratio in which 1:0 (with an intramolecular H-bonded hexagonal ring), 2:1 (with an intramolecular H-bonded pentagonal ring), and 1:1 (without an ortho-HBA) isomeric mixtures could be achieved. The HBA mechanism was exploited by different substituted anilines, and various unsymmetric azoxybenzenes were synthesized. Finally, with the aid of mechanistic studies, a plausible mechanism for the reaction was proposed.

Superconductivity in Monolayer Carbon Allotropes with High Thermal Stability.

Intrinsic superconductivity is rarely discovered in sp2-hybridized monolayer carbon allotropes. Here we design a carbon monolayer configured of pentagon, heptagon, and hexagon rings with p2 plane group symmetry. Full-sp2 hybridization is proposed to favor thermal metastability on a low Gibbs free energy. The extremely small thermal expansion coefficient is predicted to the turn negative value to positive with elevating temperature. Carbon polygon structures remain intact at a high thermal temperature of 3,000 K. The high specific surface area is found to approach 2,700 m2/g, with O2-adsorption being advantageous over pristine graphene. We reveal electronic Fermi surfaces mediated by phonon modes of carbon out-of-plane vibrations. By calculating the Eliashberg equation, we evaluate intrinsic superconductivity with a large electron-phonon coupling coefficient. The superconducting transition temperature is estimated to reach 20 K under a high logarithmic average frequency. These first-principles calculations shall stimulate experimentalists' interest in exploring low-dimensional carbon superconductors with gas sensitivity.

TH-graphyne: a new porous bidimensional carbon allotrope.

Graphyne and two-dimensional porous carbon-based materials have garnered significant attention due to their interesting structural characteristics and essential properties for new technological applications. Within this scope, this work investigates the structural, thermal, electronic, optical, and mechanical properties of a novel two-dimensional allotrope that combines triangular (T) and hexagonal (H) rings, connected by acetylenic linkages (graphyne-like), thus named TH-graphyne (TH-GY). This study comprehensively characterizes the proposed system's behavior using density functional theory, ab initio molecular dynamics, and classical reactive molecular dynamics simulations. Our results confirm the structural stability of TH-GY. AIMD simulations demonstrate the material's thermal stability at elevated temperatures, while phonon dispersions indicate its dynamical stability. Electronic band structure calculations show that the system is metallic. The analysis of optical properties reveals intense activity in the visible and UV regions, with pronounced anisotropy. A machine learning interatomic potentials model was developed for TH-GY and used to determine the mechanical behavior of the system, which exhibits Young's modulus ranging from 263 to 356 GPa, highlighting its flexibility. Classical reactive MD simulations elucidate the fracture behavior of TH-GY, revealing distinct fracture patterns and mechanical anisotropy.

Hexa-Penta nanobelt: a novel stable structure with potential optical application

ABSTRACT We report a theoretical investigation of a new carbon nanobelt called Hexa-Penta-belt with molecular formula C 42 H 18 . Hexa-Penta-belt is a variation of the synthesised Methylene-bridged[6]cycloparaphenylene (M-b[6]CPP) with molecular formula C 42 H 24 . Hexa-Penta-belt consists of carbon pentagon and hexagon rings and was inspired by the Penta-belt (theoretically derived from the penta-graphene sheet), the [12]cyclophenacene, and the M-b[6]CPP synthesised by Itami and Segawa [1]. Using Density Functional Theory (DFT), we calculated Hexa-Penta-belt electronic, optical, and thermodynamic properties and their vibrational frequencies. Hexa-Penta-belt is a structurally and thermally stable molecule, as Quantum Molecular Dynamics (QMD) showed. The results exhibited that the Hexa-Penta-belt has excellent electronic stability comparable to C 60 , and it behaves as a semiconductor with a gap estimated at 0.89 eV. It absorbs in the ultraviolet and the visible region (corresponding to the violet, green, and red colours) presenting an absorption more consistent in the visible region than M-b[6]CPP, which could indicate application, for example, as an optical nanosensor. We verified through the carbon atom binding energy that Hexa-Penta-belt is an intermediate molecule between Penta-belt and [12]cyclophenacene.

Effect of Ge4+-substituted on the structure characteristics and microwave/terahertz dielectric properties of ultra-low εr, high Q·f cordierite ceramics

In this study, Ge4+-substituted cordierite, Mg2Al4(Si1–xGex)5O18 ceramics, were successfully prepared by the traditional solid-state method to broaden its application potential. Notably, the excellent dielectric properties with εr = 4.90, Q·f = 128,200 GHz, and τf = −21.01 ppm °C–1 were achieved. The increase in εr value is mainly due to the heightened content of Ge4+ with high polarizability. The Q·f value improved by 2.21 times compared to the cordierite matrix, which can be primarily attributed to enhanced lattice energy, bond covalency, and hexagonal ring symmetry. The alteration in τf value arises from the variation of bond energy, bond strength, and distortion in the [MgO6] octahedra. These conclusions provide valuable insights for the design of silicate ceramics with higher Q·f values. In addition, the dielectric properties in the microwave and terahertz bands were compared. The higher Q·f and lower εr values in the terahertz band mainly result from the withdrawal of partial polarization mechanisms and differences in measurement methods. Mg2Al4(Si0.92Ge0.08)5O18 ceramics, demonstrating an ultra-low εr value of 4.54 and an ultra-high Q·f value of 286,533 GHz in the terahertz band, emerge as formidable contenders for future terahertz communications materials. Finally, a microstrip patch antenna was fabricated, achieving a bandwidth of 150 MHz at 4.78 GHz, which confirms the application in the n79 band for wireless communication.

Structural and Electronic Properties of the Magnetic and Nonmagnetic X0.125Mg0.875B2 (X = Nb, Ni, Fe) Materials: A DFT/HSE06 Approach to Investigate Superconductor Behavior.

MgB2 material has a simple composition and structure that is well-reported and characterized. This material has been widely studied and applied in the last 20 years as a superconductor in wire devices and storage material for H in the hydride form. MgB2 doped with transition metals improves the superconductor behavior, such as the critical temperature (T cs) or critical current (J sc) for the superconducting state. The results obtained in this manuscript indicate that Nb-, Fe-, and Ni-doping in the Mg site leads to a contraction of the unit cell through the spin polarization on the electronic resonance of the boron layer. Fe and Ni transition metals doping perturb the electronic resonance because of stronger dopant-boron bonds. The unpaired electrons are transferred from 3d orbitals to the empty 2p z orbitals of the boron atoms, locating α electrons in the σ bonds and β electrons in the π orbitals. The observed influence of magnetic dopants on MgB2 enables the proposal of an electronic mechanism to explain the spin polarization of boron hexagonal rings.

Genetic algorithm-enabled on-demand co-design of optically transparent metamaterial for multispectral stealth applications

This paper proposes a genetic algorithm (GA)-enabled co-design method for the development of metamaterials with on-demand microwave reflectivity and infrared (IR) emissivity. First, we proposed a multilayered metamaterial based on metasurface with hexagonal patch and ring patterns. An equivalent circuit model (ECM) was then established to model the microwave reflectivity of the metamaterial. To achieve broadband low microwave reflectivity, a GA based on this ECM was adopted to optimize the structural parameters of the metamaterial. A co-design task was accomplished by setting a judgment condition in the algorithm for low IR emissivity. With the help of GA, a metamaterial with broadband low microwave reflectivity and low IR emissivity was designed. Subsequently, a prototype metamaterial was fabricated by patterning optically transparent indium tin oxide films. The calculated, simulated, and measured results agreed well. The co-designed metamaterial had an IR emissivity of 0.15 within the spectral range of 3–14 µm, −10 dB microwave reflectivity at frequencies of 3.1–32.2 GHz, and transparency in the visible band. The proposed co-design method will benefit the design and application of multispectral stealth metamaterials.

Design and optimization of hexagonal tungsten ring metasurface perfect absorbers with circuit model

In this paper, a perfect absorber (PA) based on tungsten is proposed to include hexagonal‐shaped metasurface absorbers with varying hole sizes ranging from quadrangular to circular, allowing them to cover a wide wavelength spectrum. The study investigates the effects of various parameters, including the number of sides of the inner hole, on the absorber's performance and identifies the most suitable absorber by introducing an equivalent circuit. The outcomes of full‐wave numerical simulations primarily based on the finite element method (FEM) highly correspond to the final results of the circuit model. Additionally, the circuit model significantly reduces computation time and requires less storage compared with full‐wave simulations. The results show that the hexagonal‐square metasurface absorber achieves exceptional absorption rates, with an average of 99.9% in the 431 to 532 nm wavelength range and over 90% in the 300 to 915 nm range. The hexagonal‐hexagonal metasurface absorber also exhibits high absorption rates, with an average of over 99% in the 431 to 518 nm and 700 to 780 nm ranges, and over 90% in the 300 to 940 nm range. The absorption performance of the proposed hexagonal‐circle metasurface absorber is also remarkable, with an absorption value of over 99% in the 670 to 771 nm range and above 90% in the 365 to 991 nm range. These models can be utilized to design and simulate other subwavelength absorbers in a broad frequency range, including terahertz and visible light, making them suitable for various applications.

Tipping point to explain melamine’s non-planarity or otherwise. Can quasi-molecules be “seen” in the parent molecule?

The structure of melamine is optimized both at the DFT level with B3LYP and M06-2X functionals using AVTZ basis sets, and at ab initio level using DF-CCSD(T)/VDZ. Predicted planar with DFT when adding the zero-point-energy correction, it is a planar but distorted hexagonal triazine ring with three pyramidal amino groups at the coupled-cluster level. The potential energy surface of melanine is then expected to be rather flat near equilibrium. Both its planarity at the saddle point and non-planarity at equilibrium are deciphered, and pinpointed the role played by the embedded CNH2 quasi-molecules (tiles).

Enhancing connectivity/mobility in WBAN applications through detachable wearable multi-band MIMO antenna

The connectivity and mobility of a miniaturized multi-band four-port textile leaky wave multiple-input multiple-output (MIMO) antenna designed on a layer of denim (εr = 1.6, tanδ = 0.006) is enhanced by integrating it with two detachable spiral buttons designed on circular PTFE substrate (εr = 2.1, tanδ = 0.001). The connectivity and mobility enhancement of the proposed antenna is evaluated in terms of radiation and diversity parameters. Nested hexagonal split rings behind the buttons, U-shaped slots on textiles, a comb-shaped neutralization network, and an aperture-coupled feed technique are utilized. The unique structure of the buttons on a rigid substrate and the leaky wave antenna on the textile and their integration, the periodic nested elliptical and circular split ring resonators (CSRRs) slots on the aperture coupled to ground, are to expand the connectivity and mobility of the proposed MIMO antenna by offering multiple bands, higher isolation, broadside radiation, and low specific absorption rate (SAR). The leaky wave and button antennas have dimensions of 40 × 30 × 1 mm3 and a diameter of only 13 mm, respectively. The operational bands are 0.86–2.75 GHz, 2.9–4.85 GHz, 5.75–6.15 GHz, and 8–9.85 GHz, covering the L, C, S, and X bands. Additionally, diversity performance is evaluated by defining the envelope correlation coefficient (ECC), diversity gain (DG), Channel Capacity Loss (CCL), and mean effective gain (MEG). The simulation and measurement findings are in good agreement. Following that, it offers a maximum gain of 8.25 dBi, low SAR (<0.05), an ECC below 0.05, DG above 9.85 dB, CCL< 0.25 bits/s/Hz, MEG <−3 dB, Circular polarization (CP), and strong isolation (>22 dB) between every two ports. These features make the proposed antenna an ideal option for MIMO communications and suitable for wireless local area network (WLAN) and fifth-generation (5G) communications.

Transition metal atoms (TM = Sc, Ti, V, Cr, and Mn) decorated PBCF-graphene as a possible reversible hydrogen storage material: A DFT-D2 investigation

One of the most pressing concerns for hydrogen energy development is the identification of new compounds with high capacity and effective reversibility for hydrogen storage. This study employs a unique all-sp2 hybridized two-dimensional (2D) carbon allotrope inspired by graphene synthesis using benzene as a precursor. This 2D carbon allotrope is a polybutadiene cyclooctatetraene framework known as PBCF-graphene. This work investigated the electrical and structural properties of transition metal-decorated PBCF-G (TM-PBCF-G) for H2 adsorption using the DFT-D2 technique. Next, the most stable structures' H2 uptake and storage were examined. According to the results, the hollow site in the hexagonal ring's center is the most stable location for all TM decorations. Additionally, PBCF-G which has been adorned with Sc and Ti has the highest energy stability, with Eb values of −7.599 and −8.380 eV, respectively. The analysis of H2's adsorption behavior on TM-PBCF-G indicates that Cr-PBCF-G has the greatest adsorption energies (−0.701 eV), and that H2's horizontal direction has a greater stability energy. Upon gradually adding more H2 molecules to pristine and Cr-PBCF-G, it is shown that these materials can store 4 and 17H2 molecules, respectively, with average adsorption energies of −0.102 and −0.167 eV/H2, and corresponding H2 storage capacities of 5.26 and 9.10 wt%. These results demonstrate the potential of Cr-PBCF-G as a viable H2 storage material in the future.