Electronic Structural Investigation of Boron Nitride Nano Cage (B<sub>30</sub>N<sub>20</sub>) in Point of Exchange and Correlation Energy

Esmkhani, R.; MONAJJEMI, Majıd

doi:10.1166/jctn.2015.3782

Electronic Structural Investigation of Boron Nitride Nano Cage (B₃₀N₂₀) in Point of Exchange and Correlation Energy

Yazarlar (2)

R. Esmkhani Islamic Azad University, Science And Research Branch, İran

Prof. Dr. Majıd MONAJJEMI Islamic Azad University, Science And Research Branch, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Journal of Computational and Theoretical Nanoscience
Dergi ISSN	1546-1955 Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	04-2015
Cilt / Sayı / Sayfa	12 / 4 / 652–659	DOI	10.1166/jctn.2015.3782
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84929329392&partnerID=MN8TOARS

Özet

In this paper, the structural and electronic properties of the B30N20 molecule have been investigated at B3LYP/6-31G(d) level of theory. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 03 program. A mathematical equation of third degree was exploited for the correlation and exchange energy with the number of primitives. Electrical potential difference of the point charges on the atoms calculated using the electrical charges of mulliken were closer to the results of the Gaussian 03. The band gap energy dipole moment, total energy (E), chemical hardness (η), electronic chemical potential (μ), and Global electrophilicity index (ω), ionization potential (IP) and electron affinity (EA) for B30N20 have been calculated. The electronic properties as ionization potential (IP), electron affinity (EA), electronic chemical potential (μ), chemical hardness (η), Global electrophilicity index (ω), The band gap energy (E gap) and dipole moment are calculated by using B3LYP/6-31g and the values of these are 4.555 (ev), 3.663 (ev), -4.109 (ev), 0.446 (ev), 18.928 (ev), 0.892 (ev) and 4.7402 Debye respectively. Therefore B30N20 shows poor conductivity. The Natural Bonding Orbital (NBO) analysis were performed on the B30N20 at the B3LYP/6-31G level of theory.

Anahtar Kelimeler

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	11
Scopus	37

Electronic Structural Investigation of Boron Nitride Nano Cage (B₃₀N₂₀) in Point of Exchange and Correlation Energy

Dergi Adı	Journal of Computational and Theoretical Nanoscience
Yayıncı	American Scientific Publishers
Açık Erişim	Hayır
ISSN	1546-1955
E-ISSN	1546-1963
CiteScore	1,4
SJR	0,172
SNIP	0,567

Electronic Structural Investigation of Boron Nitride Nano Cage (B30N20) in Point of Exchange and Correlation Energy

Paylaş

Electronic Structural Investigation of Boron Nitride Nano Cage (B₃₀N₂₀) in Point of Exchange and Correlation Energy