Exchange and Correlation Effect of Hydrogen Chemisorption on Nano V(100) Surface: A DFT Study by Generalized Gradient Approximation (GGA)
Yazarlar (3)
K. Bakhshi
Islamic Azad University, İran
Islamic Azad University, İran
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Islamic Azad University, Qom 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 (Q4) | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2011 |
| Cilt / Sayı / Sayfa | 8 / 4 / 763–768 | DOI | 10.1166/jctn.2011.1750 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2011.1750 | ||
| UAK Araştırma Alanları |
Fiziksel Kimya
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| Özet |
| In this study we have investigated the effect of exchange-correlation on adsorption energy of hydrogen molecule on vanadium surface V(100). Our calculations are done by two methods HF and GGA by two basis sets (6-31G* and 6-31G**). We calculated E ads in three sites (top, bridge and central sites). We have showed that the correlation functional in GGA method can be used to yield an acceptable result. We comparison the results of HF method without influence correlation on Eads with GGA method by using correlation functional and calculate correlation energy. We have also showed that correlation can be canceled the complications of varying of Eads. |
| Anahtar Kelimeler |
| Adsorption | Correlation | Density Functional Theory | Exchange | GGA |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 69 |
| Scopus | 113 |
| Google Scholar | 99 |