Tight-binding potential for hydrocarbons

A new tight-binding potential model for hydrocarbons is developed based on a previous carbon tight-binding model. The features of this interesting model have been examined using a variety of configurations of hydrocarbons. The resulting geometries, energetics of small hydrocarbon molecules and hydrogenated diamond surfaces, are in qualitative agreement with previous results. The model especially describes well the abstraction of one hydrogen atom from either a methane or hydrogenated diamond (100)(2 x 1) surface by the vapor H radical. The kinetic behavior of polymerization reactions is correctly predicted too.