Modeling of Amorphous-Carbon Cells for Molecular Dynamics Simulations

Abstract

The modeling of starting molecular structures before their analysis through computational methods is usually a critical step for their properties determination. In the case of amorphous carbon (a-C) simulations, including molecular dynamics (MD) or first principles (ab-initio) routines, the proportion between sp, sp2 and sp3 carbon hybridization are fundamental parameters, with direct implications on the electronic and structural properties of the materials under analysis. In this paper, a method for controlling the fraction of sp2- hybridized carbon within a-C structures is proposed, by means of an algorithm that generates a-C cells appropriate as staring structures for most of the MD and ab-initio simulation packages.