Density Functional Theory Study on B30N20Nanocage 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
Islamic Azad University, Science And Research Branch, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom Branch, İran
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Fullerenes Nanotubes and Carbon Nanostructures (Q3) | ||
| Dergi ISSN | 1536-383X Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 01-2013 |
| Cilt / Sayı / Sayfa | 21 / 6 / 503–515 | DOI | 10.1080/1536383X.2011.629762 |
| Makale Linki | http://dx.doi.org/10.1080/1536383x.2011.629762 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| In this research, by the using group theory with the state of projection operators, a systematic method for investigating Boron nitride nanocage (B30N20) molecules was studied. The combination and the normalization coefficients of B30N20 nanocage in C2V 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. |
| Anahtar Kelimeler |
| B30N20 nanocage | DFT | primitive | symmetry | thermodynamic properties |
| Atıf Sayıları | |
| Web of Science | 29 |
| Scopus | 83 |
| Google Scholar | 54 |