Ab initio computation of the mean inner Coulomb potential of amorphous carbon structures -: art. no. 112102

The mean inner Coulomb potential (MIP) of amorphous carbon structures was computed for slabs with mass densities between rho=2.0 g/cm(3) and rho=3.5 g/cm(3) by the full potential linearized augmented plane-wave (FLAPW) method. The amorphous carbon structures consisting of 64 carbon atoms were generated by a classical metropolis Monte Carlo procedure using the Tersoff potential for carbon. The MIP shows a linear dependence on the mass density. Values of the MIP of the amorphous carbon structures are compared with experimental values and with computed values for the MIP of graphite and diamond. (C) 2005 American Institute of Physics.