Theoretical Study of Structural and Electronic Properties in B12N12: Exchange , correlation energy and NBO analysis
Publish place: National Conference on Nanosciences and Nanosciences
Publish Year: 1398
Type: Conference paper
Language: English
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Document National Code:
NCNNN03_003
Index date: 26 November 2019
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange , correlation energy and NBO analysis 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)analysis were performed on the B12N12 at the B3LYP/ 6-31G level of theory.
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange , correlation energy and NBO analysis Keywords:
DFT Calculation , Boron-Nitride (B12N12) , Primitive , NBO analyses , Exchange and Correlation Energy
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange , correlation energy and NBO analysis authors
Rahim Esmkhani
Department of Chemistry, Khoy Branch , Islamic Azad University, khoy , Iran