Density Functional Theory Study on B<sub>30</sub>N<sub>20</sub> Nanocage in Structural Properties and Thermochemical Outlook

MONAJJEMI, Majıd; Azan, M. Jafari; MOLLAAMIN, Fatemeh

doi:10.1080/1536383X.2011.629762

Density Functional Theory Study on B₃₀N₂₀ Nanocage in Structural Properties and Thermochemical Outlook

Yazarlar (3)

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

M. Jafari Azan Islamic Azad University, Science And Research Branch, İran

Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran

Makale Türü	Özgün Makale (ESCI dergilerinde yayınlanan tam makale)
Dergi Adı	Fullerenes Nanotubes and Carbon Nanostructures
Dergi ISSN	1536-383X Wos Dergi Scopus Dergi
Makale Dili	İngilizce	Basım Tarihi	01-2013
Cilt / Sayı / Sayfa	21 / 6 / 503–515	DOI	10.1080/1536383X.2011.629762
Makale Linki	http://www.scopus.com/inward/record.url?eid=2-s2.0-84871303647&partnerID=MN8TOARS

Özet

In this research, by the using group theory with the state of projection operators, a systematic method for investigating Boron nitride nanocage (B 30N20) molecules was studied. The combination and the normalization coefficients of B30N20 nanocage in C 2V point group was calculated, and the effect of dielectric constants on the thermodynamic properties was studied. Also, the solvent effect on the relative energies, dipole moment and zero point energy values in gas, water, methanol and carbon tetrachloride surrounding nanocage by density functional theory at the B3LYP/6-31G* and 6-31G* levels. We have found that B30N20 nanocage plays an important role in imparting extra stability. The aim of this work is to discuss the aspects of the electronic structure of this system for theoretical results to increase their usefulness in practical applications. © 2013 Copyright Taylor and Francis Group, LLC.

Anahtar Kelimeler

B30N20 nanocage | DFT | primitive | symmetry | thermodynamic properties

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Web of Science	29
Scopus	83

Density Functional Theory Study on B₃₀N₂₀ Nanocage in Structural Properties and Thermochemical Outlook

Dergi Adı	FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES
Yayıncı	Taylor and Francis Ltd.
Açık Erişim	Hayır
ISSN	1536-383X
E-ISSN	1536-4046
CiteScore	4,0
SJR	0,362
SNIP	0,619

Density Functional Theory Study on B30N20 Nanocage in Structural Properties and Thermochemical Outlook

Paylaş

Density Functional Theory Study on B₃₀N₂₀ Nanocage in Structural Properties and Thermochemical Outlook