相关论文: Silicane and germanane: tight-binding and first-pr…

Molecular dynamics simulations of ultrathin water film confined between atomically flat rigid diamond plates are described. Films with thickness of one and two molecular diameters are concerned and TIP4P model is used for water molecules.…

A core-softened model of a glass forming fluid is numerically studied in the limit of very low temperatures. The model shows two qualitatively different behaviors depending on the strength of the attraction between particles. For no or low…

Mixing Mg with Ti leads to a hydride Mg(x)Ti(1-x)H2 with markedly improved (de)hydrogenation properties for x < 0.8, as compared to MgH2. Optically, thin films of Mg(x)Ti(1-x)H2 have a black appearance, which is remarkable for a hydride…

Discussions based upon rigorous derivations show the validity range of the analogy between solid state materials like graphene which possess K symmetry crystallographic points in k-space, and the relativistic solutions for massive and low…

Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…

Silicene and germanene derivatives constructed from periodic dumbbell units play a crucial role in multilayers of these honeycomb structures. Using first-principles calculations based on density functional theory, here we investigate the…

Classical molecular dynamics simulations are used to study the structure of densified germanium dioxide ($GeO_2$). It is found that the coordination number of germanium changes with increasing density (pressure) while pressure released…

The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…

We have developed an unifying tight-binding Hamiltonian that can account for the electronic properties of recently proposed Si-based nanostructures, namely, Si graphene-like sheets and Si nanotubes. We considered the $sp^3s^*$ and $sp^{3}$…

The rheological properties of suspensions containing high solid fractions are investigated. Attention is focused on viscosity of silicate and magmatic melt systems. A general empirical equation which describes the relative viscosity of…

Single-particle continuum models such as the popular Bistritzer-MacDonald model have become powerful tools for predicting electronic phenomena of incommensurate 2D materials and the development of many-body models aimed to model…

Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…

Square-octagon lattice underlies the description of a family of two-dimensional materials such as tetragraphene. In the present paper we show that the tight-binding model of square-octagon lattice contains both conventional and high-order…

Motivated by recent simulations and by experiments on aggregation of gliding bacteria, we study a model of the collective dynamics of self-propelled hard rods on a substrate in two dimensions. The rods have finite size, interact via…

A binary mixture of super-paramagnetic colloidal particles is confined between glass plates such that the large particles become fixed and provide a two-dimensional disordered matrix for the still mobile small particles, which form a fluid.…

Graphane is graphene fully hydrogenated from both sides, forming a 1x1 structure, where all C atoms are in sp3 configuration. In silicene, the Si atoms are in a mix-sp2/sp3 configuration, it is therefore natural to imagine silicane in…

Following the idea that hydrogen-rich compounds might be high-T$_c$ superconductors at high pressures, and the very recent breakthrough in predicting and synthesizing hydrogen sulfide with record-high T$_c$ = 203 K, ab initio evolutionary…

Using first-principles Density Functional Theory calculations, we showed that electronic and magnetic properties of bare and Ti adatom adsorbed single-layer silicene and germanene, which are charged or exerted by a perpendicular electric…

The stability and electronic structure of competing silicene phases under in-plane compressive stress, either free-standing or on the ZrB$_2$(0001) surface, has been studied by first-principles calculations. A particular…

Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and…