On the use of the reverse Monte Carlo technique to generate amorphous carbon structures

The reverse Monte Carlo (RMC) technique has been used to generate atomic st ructures of amorphous carbon based on the radial distribution functions and the fraction of differently coordinated sites measured on experimental sam ples. The resulting structures have been subsequently relaxed via a Tight B inding Molecular Dynamics simulation (TBMD). The radial distribution functi on, the energy and the fraction of 2-, 3- and 4-fold coordinated sites, eva luated on the relaxed structures, have been compared to those calculated fo r atomic systems generated on the basis of the "conventional" numerical mel t-quench technique. We thus suggest the possibility of using RMC modeling a s a useful and convenient tool for generating amorphous structures to be us ed as initial configurations in Molecular Dynamics simulations.