Nonorthogonal tight-binding model for hydrocarbons

TL;DR

This paper develops a nonorthogonal tight-binding model for hydrocarbons, calibrated to experimental data, enabling simulations of hydrocarbon dynamics and interactions with carbon nanostructures.

Contribution

It introduces a new parameterization of the tight-binding model specifically for hydrocarbons, improving accuracy for molecular simulations.

Findings

Model accurately reproduces bond lengths and energies

Applicable to study hydrogen absorption kinetics

Useful for simulating hydrocarbon cluster dynamics

Abstract

Parameters of the nonorthogonal tight-binding model for hydrocarbons are derived based on a criterion of the best agreement between the calculated and experimental values of bond lengths and binding energies for different molecules CnHm. The results obtained can be used, e. g., to study the kinetics of hydrogen absorption by carbon nanostructures, to simulate the dynamics of hydrocarbon clusters like cubane C8H8, etc.