Articles you may be interested in An environment-dependent semi-empirical tight binding model suitable for electron transport in bulk metals, metal alloys, metallic interfaces, and metallic nanostructures. II. Application—Effect of quantum confinement and homogeneous strain on Cu conductance Accurate six-band nearest-neighbor tight-binding model for the-bands of bulk graphene and graphene nanor...

We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green's function level, to systematically study impurity effects on the transmission coefficient. To this end we address various impurity configurations. Tight-binding results allow us to interpret our the findings. We analyze under which circu...

Using the electron density functional theory, numerical modelling of bilayer graphene has been performed. The structure and binding energy layers depending on representation wave function system have studied: plane waves (VASP package) atomic-like orbitals (SIESTA package); choice approximation for exchange-correlation (XC) functional. It shown that being in free form creates a stable AB graphe...

We calculate the geometrical and electronic structure of small Sin, Sin +, and Sin clusters up to sites n = 14 within a combined tight-binding-density-functional-theory scheme. Especially stable structures for n = 6 and 10 coincide with observed abundancies in the experimental mass spectra. All equilibrium structures are found to be close packed, with a different bonding than found in the bulk ...

Objective molecular dynamics combined with density-functional-based tight binding makes it possible to compute chiral nanotubes as axial-screw dislocations. This enables the surprising revelation of a large catalog of MoS2 nanotubes that lack the prescribed translational symmetry and exhibit chirality-dependent electronic band gaps and elastic constants. Helical symmetry is the natural property...