Monolayer Lattice Research Articles

Electronic miniband structure, heat capacity and magnetic susceptibility of monolayer and bilayer silicene in TI, VSPM and BI regimes

In the current work, we theoretically study the electronic band structure (EBS), electronic heat capacity (EHC) and magnetic susceptibility (MS) of three structures including monolayer, AA-stacked and AB-stacked bilayer silicene based on the Kane–Mele Hamiltonian model and Green's function method. The particular attention of this study is paid to the effect of external electric field on the aforementioned physical properties. By variation of the electric field, three phases are found: Topological insulator (TI), valley–spin polarized metal (VSPM) and band insulator (BI). Marvellously, its electronic minibands show that the spin-up contribution of charge carriers with lowest energy bands behaves like relativistic Dirac fermions with linear (parabolic) energy dispersions in monolayer (bilayer) case near the Dirac points. An insightful analysis shows that the maximum and minimum value of EHC peak appear for (AA) AB-stacked bilayer and monolayer silicene in TI (BI) regime while in MS curves appear for (AB) AA-stacked bilayer and monolayer lattices in TI (BI) regime, respectively. Moreover, we have observed a phase transition from antiferromagnetic to ferromagnetic and paramagnetic in the monolayer and bilayer structures in the VSPM regime based on the MS findings, respectively.

Phase Characteristics of 1-Monopalmitoyl-rac-glycerol Monolayers at the Air/Water Interface.

1-Monopalmitoyl-rac-glycerol is omnipresent in numerous biological and applied systems. Systematic GIXD measurements of 1-monopalmitoyl-rac-glycerol monolayers are carried out over a large pressure interval at 5, 10, and 15 °C to construct the phase diagram on the basis of reliable 2D lattice structures. These studies are complemented by other monolayer characteristics, such as π-A isotherms and mesoscopic domain topographies. A phase transition is found between the two orthorhombic structures with NN and NNN tilted alkyl chains at low temperatures (5 and 10 °C). It increases linearly with increasing temperature. With a further increase in temperature to 15 °C, only NN-tilted orthorhombic lattices are observed in the whole pressure region. The cross-sectional area, A0, is less affected by surface pressure and temperature and amounts to values of between 19.7 and 19.8 Å(2), as expected for a rotator phase at the lower limit. The tilt angle t with respect to the surface normal decreases with increasing pressure and is only slightly influenced by the temperature. The transition pressure to untilted alkyl chains, as determined by the extrapolation of 1/cos(t) to zero tilt angle, is >50 mN/m for all temperatures. The results of lattice distortion d versus sin 2(t) suggest for 10 and 15 °C the tilt of the aliphatic chains as the reason for the monolayer lattice distortion whereas at 5 °C the nonzero-tilt-angle intercept d0 could be an indication of the prevention of hexagonal packing. The generic π-T phase diagram of racemic monoacylglycerol monolayers is constructed on the basis of the phase diagrams of 1-monopalmitoyl-rac-glycerol and 1-monostearoyl-rac-glycerol, which shows that for 1-monopalmitoyl-rac-glycerol monolayers the oblique phase can occur only close to and below 0 °C. The possible phase behavior of other racemic monoacylglycerol monolayers with alkyl chain lengths of C14 and C20 is discussed on the basis of the generic phase diagram.

Friction boosted by equilibrium misalignment of incommensurate two-dimensional colloid monolayers.

Colloidal two-dimensional monolayers sliding in an optical lattice are of recent importance as a frictional system. In the general case when the monolayer and optical lattices are incommensurate, we predict two important novelties, one in the static equilibrium structure, the other in the frictional behavior under sliding. Structurally, realistic simulations show that the colloid layer should possess in full equilibrium a small misalignment rotation angle relative to the optical lattice, an effect so far unnoticed but visible in some published experimental moiré patterns. Under sliding, this misalignment has the effect of boosting the colloid monolayer friction by a considerable factor over the hypothetical aligned case discussed so far. A frictional increase of similar origin must generally affect other incommensurate adsorbed monolayers and contacts, to be sought out case by case.

Recrystallized S-Layer Protein of a Probiotic Propionibacterium: Structural and Nanomechanical Changes upon Temperature or pH Shifts Probed by Solid-State NMR and AFM

Surface protein layers (S layers) are common constituents of the bacterial cell wall and originate from the assembly of strain-dependent surface layer proteins (Slps). These proteins are thought to play important roles in the bacteria's biology and to have very promising technological applications as biomaterials or as part of cell-host cross-talk in probiotic mechanism. The SlpA from Propionibacterium freudenreichii PFCIRM 118 strain was isolated and recrystallized to investigate organization and assembly of the protein using atomic force microscopy and solid-state (1)H and (13)C-nuclear magnetic resonance. SlpA was found to form hexagonal p1 monolayer lattices where the protein exhibited high proportions of disordered regions and of bound water. The lattice structure was maintained, but softened, upon mild heating or acidification, probably in relation with the increasing mobilities of the disordered protein regions. These results gave structural insights on the mobile protein regions exposed by S layer films, upon physiologically relevant changes of their environmental conditions.

Modeling of monolayer adsorption of hydrogen on ZSM‐5 zeolite by lattice density functional theory

AbstractThe adsorption isotherms of hydrogen on microporous zeolite ZSM‐5, at supercritical conditions, have been modeled using the monolayer lattice density functional theory (LDFT) models, where the simple cubic lattice, face‐centered cubic lattice, body‐centered cubic lattice and tetragonal lattice structures are assumed for the arrangements of the adsorption sites inside pores based on the size and shape of the zeolite. The results indicate that the monolayer LDFT models appear to be effective in describing hydrogen adsorption on zeolite ZSM‐5 at supercritical conditions, and the calculated adsorption isotherms agree well with the experimental isotherms measured previously. The layer density of adsorbed phase is presented versus the bulk density and temperature. It is found that the densities of adsorbed phase on adsorbent surface are much higher than the bulk density for temperature range under study. However, in the core region, the layer densities are close to the bulk density. The monolayer adsorption is suitable for hydrogen on ZSM‐5 zeolite. Copyright © 2013 John Wiley & Sons, Ltd.

Atomic scattering from an adsorbed monolayer solid with a helium beam that penetrates to the substrate

Diffraction and one-phonon inelastic scattering of a thermal energy helium atomic beam are evaluated in the situation that the target monolayer lattice is so dilated that the atomic beam penetrates to the interlayer region between the monolayer and the substrate. The scattering is simulated by propagating a wavepacket and including the effect of a feedback of the inelastic wave onto the diffracted wave, which represents a coherent re-absorption of the created phonons. Parameters are chosen to be representative of an observed p(1 × 1) commensurate monolayer solid of H2/NaCl(001) and a conjectured p(1 × 1) commensurate monolayer solid of H2/KCl(001). For the latter, there are cases where part of the incident beam is trapped in the interlayer region for times exceeding 50 ps, depending on the spacing between the monolayer and the substrate and on the angle of incidence. The feedback effect is large for cases of strong transient trapping.

An equivalence between monolayer and bilayer honeycomb lattices

In this brief report, we show the equivalence between the tight-binding descriptions of the monolayer and bilayer honeycomb lattices. With appropriate value of the third nearest neighbors coupling, the Hamiltonian for a monolayer is equivalent to the low energy effective Hamiltonian for bilayer in the presence of trigonal warping. A simple physical argument is provided to explain this correspondance.

Dispersion relations and low relaxation of spin waves in thin magnetic films

We study spin excitations in thin magnetic films in the Heisenberg model with magnetic dipole and exchange interactions by the spin operator diagram technique and make comparison of their parameters with characteristics of spin waves in thick films. Dispersion relations of spin waves in thin magnetic films (in two-dimensional magnetic monolayer and bilayer lattices) and the spin-wave resonance spectrum in $N$-layer structures are found. For thick magnetic films, spin excitations are determined by simultaneous solution of the generalized Landau-Lifshitz equations and the equation for the magnetostatic potential. Generalized Landau-Lifshitz equations are derived from first principles and have the integral (pseudodifferential) form. It is found that dispersion relations of spin waves in monolayers and in bilayers differ from dispersion relations of spin waves in continuous thick magnetic films. For normal magnetized ferromagnetic films, the spin-wave damping is calculated in the one-loop approximation for a diagram expansion of the Green functions at low temperature. In thick magnetic films, the magnetic dipole interaction makes a major contribution to the relaxation of long-wavelength spin waves. Thin films have a region of the low relaxation of long-wavelength spin waves. In thin magnetic films, four-spin-wave processes take place and the exchange interaction makes a major contribution to the damping. It is found that the damping of spin waves propagating in a magnetic monolayer is proportional to the quadratic dependence on the temperature and is very low for spin waves with small wave vectors.

Initial stages of square lattice stacks of CH4/MgO(001)

Calculations of monolayer and bilayer lattices of methane on MgO(001) are reported for a spherical model of the molecule. The observed stability of $c(2\ifmmode\times\else\texttimes\fi{}2)$ [also termed $(\sqrt{2}\ifmmode\times\else\texttimes\fi{}\sqrt{2})$R45${}^{\ensuremath{\circ}}$] commensurate square monolayer and bilayer lattices is reproduced with a surface energy corrugation that implies a large gap in the monolayer phonon density of states of the commensurate CH${}_{4}$. This gap is present in the incoherent inelastic neutron scattering measurements reported here.

The Structure of Percolating Lipid Monolayers

The lattice structure and in plane molecular organization of Langmuir monolayer of amphiphilic material is usually determined from grazing incidence X-ray diffraction (GIXD) or neutron reflectivity. Here we present results of a different approach for determination of monolayer lattice structure based on application of fractal analysis and percolation theory in combination with Brewster angle microscopy. The considerations of compressibility modulus and fractal dimension dynamics provide information on percolation threshold and consequently by application of percolation theory on the lattice structure of a monolayer. We have applied this approach to determine the monolayer lattice structures of single chain and double chain lipids. The compressibility moduli were determined from measured π-A isotherms and fractal dimensions from corresponding BAM images. The monolayer lattice structures of stearic acid, 1-hexadecanol, DPPC and DPPA, obtained in this way conform to the corresponding lattice structures determined previously by other authors using GIXD.

Properties of a Suggested Commensurate Monolayer Solid of Kr/NaCl(001)

It is shown that a commensurate square monolayer solid of Kr/NaCl(001) can be stabilized with a model incorporating a rather large energy corrugation amplitude. Then a square bilayer is formed under a compression and preempts the formation of an incommensurate triangular monolayer lattice. The lattice dynamics of the commensurate monolayer may be complex, because the modeling admits the possibility that it has a (2 × 2) unit cell with four Kr atoms.

Epitaxy driven interactions at the organic–inorganic interface during biomimetic growth of calcium oxalate

During oriented biomimetic crystallization of calcium oxalate monohydrate under floating fatty acid monolayers, the (01) surface structure is initially compressed and epitaxial with the monolayer lattice. The surface subsequently relaxes to the bulk structure and the monolayer expands, reestablishing a lattice match. These interactions were observed in situ using synchrotron X-ray diffraction.

Atomistic and multiscale analyses of brittle fracture in crystal lattices

Applicability of the Griffith criterion [A. A. Griffith, Philos. Trans. R. Soc. London, Ser. 221, 163 (1920); S. Zhang, S. L. Meilke, R. Khare, D. Troya, R. S. Ruoff, G. C. Schatz, and T. Belytschko, Phys. Rev. B 71, 115403 (2005)] for predicting the onset of crack extension in crystal lattices is systematically evaluated using atomistic and multiscale simulations with a focus on the effects of crack size and lattice discreteness. An atomistic scheme is developed to determine the true Griffith load defined by the thermodynamic energy balance of crack extension for both finite-sized and semi-infinite crack models. For a model monolayer lattice, we identify a characteristic crack length (about ten lattice spacings) below which the Griffith fracture stress markedly overestimates the true Griffith load. Through a stability analysis of crack-tip bond separation, the athermal (nonthermally activated) loads of instantaneous fracture are determined, thereby yielding the estimated lattice trapping range. Our simulations show that the strength of lattice trapping depends on the interaction range of the interatomic force fields. Using the reaction pathway exploration method, we determine the minimum energy paths of bond breaking and healing at a crack tip, giving a more precise estimate of the lattice trapping range. The activation energy barriers governing the rate of kinetic crack extension are extracted from the minimum energy paths. Implications concerning the distinction between the athermal and Griffith fracture loads are discussed. Based on these results, a general criterion is established to predict the onset of crack growth in crystal lattices. In addition to taking into account the lattice trapping effect, this criterion is applicable to a large spectrum of crack sizes.

Pentoxifylline inhibits mature burn scar fibroblasts in culture

Fibroblasts are thought to be (in part) responsible for the persisting contractile forces that result in burn contractures. Using monolayer and fibroblast populated collagen lattice (FPCL) models we subjected burn scar fibroblasts to the anti-fibrinolytic agent Pentoxifylline (PFX) in an attempt to reduce proliferation and contraction of these cells. Fibroblasts were isolated from mature burn scars at reconstructive surgery. Fibroblasts were grown in monolayer or incorporated into FPCL's and exposed to PFX. Fibroblast numbers and FPCL surface areas were calculated using digital photography and image analysis. PFX showed a dose-dependent inhibition of contraction and reduced proliferation of burn scar fibroblasts. In monolayer, cell number proliferation was markedly reduced. FPCL's containing 0, 0.25, 0.5, 1, and 2 mg/ml of PFX had relative surface areas of 31, 40, 43, 59, and 85%, respectively. One and 2 mg/ml FPCL's contracted significantly less than controls ( p < 0.0001). This is the first study to show the dose-dependent effects of Pentoxifylline on the proliferation and contraction of burn scar fibroblasts. This study suggests that Pentoxifylline has a direct effect on inhibiting burn scar fibroblasts. Further study of PFX on burn scars will provide opportunities to reduce burn scar contractures in vivo.

Structural characterization of a pentacene monolayer on an amorphous SiO2 substrate with grazing incidence x-ray diffraction.

Grazing incidence X-ray diffraction reveals that a pentacene monolayer, grown on an amorphous SiO2 substrate that is commonly used as a dielectric layer in organic thin film transistors (OTFTs), is crystalline. A preliminary energy-minimized model of the monolayer, based on the GIXD data, reveals that the pentacene molecules adopt a herringbone arrangement with their long axes tilted slightly from the substrate normal. Although this arrangement resembles the general packing features of the (001) layer in single crystals of bulk pentacene, the monolayer lattice parameters and crystal structure differ from those of the bulk. Because carrier transport in pentacene OTFTs is presumed to occur in the semiconductor layers near the dielectric interface, the discovery of a crystalline monolayer structure on amorphous SiO2 has important implications for transport in OTFTs.

Finite element methods for the non‐linear mechanics of crystalline sheets and nanotubes

AbstractThe formulation and finite element implementation of a finite deformation continuum theory for the mechanics of crystalline sheets is described. This theory generalizes standard crystal elasticity to curved monolayer lattices by means of the exponential Cauchy–Born rule. The constitutive model for a two‐dimensional continuum deforming in three dimensions (a surface) is written explicitly in terms of the underlying atomistic model. The resulting hyper‐elastic potential depends on the stretch and the curvature of the surface, as well as on internal elastic variables describing the rearrangements of the crystal within the unit cell. Coarse grained calculations of carbon nanotubes (CNTs) are performed by discretizing this continuum mechanics theory by finite elements. A smooth discrete representation of the surface is required, and subdivision finite elements, proposed for thin‐shell analysis, are used. A detailed set of numerical experiments, in which the continuum/finite element solutions are compared to the corresponding full atomistic calculations of CNTs, involving very large deformations and geometric instabilities, demonstrates the accuracy of the proposed approach. Simulations for large multi‐million systems illustrate the computational savings which can be achieved. Copyright © 2003 John Wiley &amp; Sons, Ltd.

Optical properties of monolayer lattice and three-dimensional photonic crystals using dielectric spheres

The transmittance spectra for the monolayer triangle lattice using millimeter-sized ${\mathrm{Si}}_{3}{\mathrm{N}}_{4}$ spheres are measured and calculated at various incident angles of electromagnetic waves. From the results, the dispersion of photonic bands for the monolayer triangle lattice is obtained. Furthermore, the transmittance spectra of three-dimensional layered photonic crystals are measured for different layer numbers and different air gaps. Theoretical analysis shows that the photonic band gaps refer to the anticrossing between heavy photon bands and light photon bands. Finally, we discuss the future prospect of the photonic crystals using dielectric spheres.

Long-range attractive and repulsive forces in a two-dimensional complex (dusty) plasma.

An interaction of a negatively biased wire with a monolayer lattice of negatively charged particles has been studied experimentally. The particles levitated at the height of the wire in a sheath of an rf discharge. It was found that the particles close to the wire were repelled from it electrostatically, while the far particles were attracted due to the drag of the ion flow deflected toward the wire. The ion drag force prevails far from the wire, whereas the electrostatic force is stronger close to the wire. The range of the forces is one to two orders of magnitude greater than the screening length.

Magnetic anisotropy in MBE-grown epitaxial gadolinium ultra-thin films

The structure and magnetic properties of gadolinium thin films in two systems: W/Gd/W and Y/Gd/Y were studied. Gd films were grown epitaxially on tungsten and yttrium buffer layers in UHV MBE facility using e-guns as the evaporation source. Monocrystalline sapphire substrates with (112̄0) crystallographic orientation were used. Critical thickness of dc=3 Å for gadolinium deposited epitaxially on tungsten was determined - in the first monolayer lattice expansion of 3.5% was observed comparing to the bulk gadolinium. Significant decrease of Curie temperature with decreasing of Gd thickness was found. In Y/Gd/Y system for all studied range of Gd thickness (160>X>9 Å) in-plane anisotropy was observed. On the contrary, in W/Gd/W system for Gd thickness below 40 Å the transition from in-plane to perpendicular anisotropy took place.

A Model for the Lipid Pretransition: Coupling of Ripple Formation with the Chain-Melting Transition

Below the thermotropic chain-melting transition, lipid membrane c P traces display a transition of low enthalpy called the lipid pretransition. It is linked to the formation of periodic membrane ripples. In the literature, these two transitions are usually regarded as independent events. Here, we present a model that is based on the assumption that both pretransition and main transition are caused by the same physical effect, namely chain melting. The splitting of the melting process into two peaks is found to be a consequence of the coupling of structural changes and chain-melting events. On the basis of this concept, we performed Monte Carlo simulations using two coupled monolayer lattices. In this calculation, ripples are considered to be one-dimensional defects of fluid lipid molecules. Because lipids change their area by ∼24% upon melting, line defects are the only ones that are topologically possible in a triangular lattice. The formation of a fluid line defect on one monolayer leads to a local bending of the membrane. Geometric constraints result in the formation of periodic patterns of gel and fluid domains. This model, for the first time, is able to predict heat capacity profiles, which are comparable to the experimental c P traces that we obtained using calorimetry. The basic assumptions are in agreement with a large number of experimental observations.