Nonorthogonal tight-binding model for hydrocarbons

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.

M. M. Maslov, A. I. Podlivaev, L. A. Openov · 2009