Studying the physical properties of graphite and diamond using molecular modeling

Abstract

Quantum mechanical semiempirical calculations are used to study some parameters like structure and vibrational characteristics of two carbon forms namely graphite and diamond. PM5 calculations are used to obtain the optimized structure subsequently the vibrational spectrum. Furthermore, the final heat of formation as a function of temperature and dipole moment contribution in X, Y and Z directions for both graphite and diamond in the temperature range from 200 K up to 500 K have been calculated. Obtained results confirm the fact that changing the carbon phase has a subsequent effect in changing carbon physical properties. © 2009, INSInet Publication.