Relation Between Topological Indices and Exchange-Correlation Energy for Graphene Nanosurface: A DFT Study

Abstract

In this work, we have presented a deeply relation between topological indices and the exchange-correlation energy for chemical systems. The Wiener, Reverse Wiener and Eccentric Connectivity indices were calculated by MATLAB programming, and the Gaussian 98 Code was also utilized for calculating SCF energy and exchange-correlation energy by hybrid method of density functional theory. We have employed B3LYP and 6-31G** as a hybrid method and standard basis set in our computing, respectively. Comparison to results between computational chemistry and topological indices shows good agreement.

Keywords:

• Topological indices
• exchange-correlation
• graphene
• nanostructure
• density functional theory (DFT)