Generalizing the environment-dependent interaction potential for carbon

Abstract

A transferable empirical potential for carbon is developed by extending the environment-dependent interaction potential proposed for silicon. Generalized coordination functions, parametrized using ab initio data, describe dihedral rotation, nonbonded $\ensuremath{\pi}$-repulsion and fractional coordination. Elastic constants agree well with experiment, and simulations of liquid carbon compare very favorably with Car-Parrinello calculations. Amorphous networks generated by liquid quench have properties superior to those of the Tersoff, Brenner, and orthogonal tight-binding methods.