Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
Subject Areas : International Journal of Bio-Inorganic Hybrid Nanomaterials
Keywords: Exchange, DFT calculation, Boron-Nitride (B12N12), Correlation Energy, NBO analyses, Primitive,
Abstract :
In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange energy with the number of primitives. The Natural Bonding Orbital (NBO) analyses were performed on the B12N12 at the B3LYP/ 6-31G level of theory.