Electronic and Structural Properties of Fcc-C60: Ab Initio Calculations

The fascinating and unexpected properties of the fullerene molecules promise that they will be widely used in the future to create new materials with unique characteristics. The C60 crystallizes in the fcc space group. The fcc-C60 is then of special significance in solid states [1]. The application of materials on the fullerene basis for nanotechnology and catalysis is also of interest. In this work single and double bond lengths were calculated for the fcc-C60 nanostructure using state of the art calculations within the density functional theory (DFT) as implemented in the reliable WIEN2k code. We also aim to calculate total density of states (DOS) and electron charge density