| Yazarlar |
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Kastamonu Üniversitesi, Türkiye |
| 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 Eads 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 E ads. Copyright © 2011 American Scientific Publishers. |
| Anahtar Kelimeler |
| Adsorption | Correlation | Density Functional Theory | Exchange | GGA |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SCOPUS dergilerinde yayımlanan tam makale |
| Dergi Adı | Journal of Computational and Theoretical Nanoscience |
| Dergi ISSN | 1546-1955 |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2011 |
| Cilt No | 8 |
| Sayı | 4 |
| Sayfalar | 763 / 768 |
| Doi Numarası | 10.1166/jctn.2011.1750 |
| Makale Linki | http://dx.doi.org/10.1166/jctn.2011.1750 |
| Atıf Sayıları | |
| WoS | 51 |
| SCOPUS | 90 |
| Google Scholar | 76 |
