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 (ESCI dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Computational and Theoretical Nanoscience | ||
| Dergi ISSN | 1546-1955 Wos Dergi Scopus Dergi | ||
| Makale Dili | İngilizce | Basım Tarihi | 04-2011 |
| Cilt / Sayı / Sayfa | 8 / 4 / 763–768 | DOI | 10.1166/jctn.2011.1750 |
| Makale Linki | http://www.scopus.com/inward/record.url?eid=2-s2.0-84856874451&partnerID=MN8TOARS | ||
| 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 |
| Anahtar Kelimeler |
| Adsorption | Correlation | Density Functional Theory | Exchange | GGA |
BM Sürdürülebilir Kalkınma Amaçları
| Atıf Sayıları | |
| Web of Science | 69 |
| Scopus | 113 |