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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Density functional theory study on B30N20 nanocage in structural properties and thermochemical outlook      
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye
Devamını Göster
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
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı Fullerenes Nanotubes and Carbon Nanostructures
Dergi ISSN 1536-383X Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 01-2013
Cilt No 21
Sayı 6
Sayfalar 503 / 515
Doi Numarası 10.1080/1536383X.2011.629762
Makale Linki http://dx.doi.org/10.1080/1536383x.2011.629762
Atıf Sayıları
WoS 29
SCOPUS 83
Google Scholar 54
Density functional theory study on B30N20 nanocage in structural properties and thermochemical outlook

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