Tight-binding potential for hydrocarbons - art. no. 155408

A new tight-binding potential model for hydrocarbons is developed based on a previous carbon tight-binding model. The features of this interesting mod el have been examined using a variety of configurations of hydrocarbons. Th e resulting geometries, energetics of small hydrocarbon molecules and hydro genated diamond surfaces, are in qualitative agreement with previous result s. 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 correc tly predicted too.