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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

NMR shielding tensors and thermodynamic investigation of B10N11 nanocone structures  
Yazarlar (3)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Science And Research Branch
S. Mohajeri
Islamic Azad University, Science And Research Branch, İran
M. Monajjemi
Islamic Azad University, Science And Research Branch, İran
Devamını Göster
Özet
Density functional theory (DFT) and HF are carried out at B3LYP/3-21G/6-31G/6-31G*/6-311G* level of theory to investigate the stability and ground state of B10N11 nanocone. In present work, NMR shielding parameters were calculated based on each atom to study the active sites in this system. In thermochemistry part of study, it was found that the best molecular orbital description for this molecule is 6-311G* level of theory. ©2011 Academic Journals.
Anahtar Kelimeler
Density functional theory (DFT) | Nanocone | NMR shielding tensors
Makale Türü Özgün Makale
Makale Alt Türü SCOPUS dergilerinde yayınlanan tam makale
Dergi Adı International Journal of Physical Sciences
Dergi ISSN 1992-1950
Makale Dili İngilizce
Basım Tarihi 08-2011
Cilt No 6
Sayı 16
Sayfalar 4067 / 4074
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
SCOPUS 2

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