Related papers: Nonorthogonal tight-binding model for hydrocarbons
A transferable tight-binding potential has been constructed for heteroatomic systems containing carbon and hydrogen. The electronic degree of freedom is treated explicitly in this potential using a small set of transferable parameters which…
We present the molecular hyperdynamics algorithm and its implementation to the nonorthogonal tight-binding model NTBM and the corresponding software. Due to its multiscale structure, the proposed approach provides the long time scale…
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the…
This research investigates the adsorption characteristics of carbon nanobelts (CNB) and Mobius carbon nanobelts (MCNB) interacting with various greenhouse gases, including NH3, CO2, CO, H2S, CH4, CH3OH, NO2, NO, and COCl2. The study employs…
A simulated annealing (SA) approach is employed in the determination of different tight binding (TB) sets of parameters for the nitride semiconductors AlN, GaN and InN, as well their limitations and potentialities are also discussed. Two…
In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort…
We present a tight-binding potential for transition metals, carbon, and transition metal carbides, which has been optimized through a systematic fitting procedure. A minimal basis, including the s, p electrons of carbon and the d electrons…
The applicability of the density functional based tight binding (DFTB) method to the description of hydrogen bond dynamics and infrared spectroscopy is addressed for the exemplary protic ionic liquid triethylammonium nitrate. Potential…
A tight binding model for scanning tunneling microscopy images of a molecule adsorbed on a metal surface is described. The model is similar in spirit to that used to analyze conduction along molecular wires connecting two metal leads and…
A mathematical model of the process of carbon capture in a packed column by adsorption is developed and analysed. First a detailed study is made of the governing equations. Due to the complexity of the internal geometry it is standard…
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 report a collection of lowest-energy structures of hydrocarbon molecules C_{m}H_{n} (m=1-18; n=0-2m+2). The structures are examined within a wide hydrogen chemical potential range. The genetic algorithm combined with Brenner's empirical…
We present a tight-binding parametrization for penta-graphene that correctly describes its electronic band structure and linear optical response. The set of parameters is validated by comparing to ab-initio density functional theory…
Model calculations are presented which predict whether or not an arbitrary gas experiences significant absorption within carbon nanotubes and/or bundles of nanotubes. The potentials used in these calculations assume a conventional form,…
We discuss how to construct a tight binding model Hamiltonan for the simplest possible solid, composed of hydrogen-like atoms. A single orbital per atom is not sufficient because the on-site electron-electron repulsion mixes in higher…
A phenomenological model has been developed for hydrogen absorption in niobium. The model has 9 free parameters that have a physical basis. The model provides an excellent fit to the highly accurate isotherm data by Veleckis et al. and has…
The tight binding model is a minimal electronic structure model for molecular modelling and simulation. We show that the total energy in this model can be decomposed into site energies, that is, into contributions from each atomic site…
Recent laboratory measurements have confirmed that chemical desorption (desorption of products due to exothermic surface reactions) can be an efficient process. The impact of including this process into gas-grain chemical models entirely…
Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…
Tight-binding models provide great insight and are a low-cost alternative to \emph{ab initio} methods for calculation of a material's electronic structure. These models are used to calculate optical responses, including nonlinear optical…