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 (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı Journal of Computational and Theoretical Nanoscience (Q2)
Dergi ISSN 1546-1955 Dergi Bilgileri (2015)
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
UAK Araştırma Alanları
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
Boron-nitride (B30N20) | DFT calculation | Electric potential | Exchange and correlation energy | NBO analyses | Primitive
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

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  • Kastamonu Üniversitesi Rektörlüğü, Kuzeykent Kampüsü, Merkez/Kastamonu
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