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Akademisyenler > Fatemeh MOLLAAMIN > Yayın Detayı

Exchange and correlation effect of hydrogen chemisorption on nano V(100) surface: A DFT study by generalized gradient approximation (GGA)      
Yazarlar (1)
Dr. Öğr. Üyesi Fatemeh MOLLAAMIN Dr. Öğr. Üyesi Fatemeh MOLLAAMIN
Islamic Azad University, Qom Branch, İran
Devamını Göster
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 yayınlanan tam makale
Dergi Adı Journal of Computational and Theoretical Nanoscience
Dergi ISSN 1546-1955 Wos Dergi Scopus Dergi
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
BM Sürdürülebilir Kalkınma Amaçları
Atıf Sayıları
WoS 69
SCOPUS 112
Google Scholar 97
Exchange and correlation effect of hydrogen chemisorption on nano V(100) surface: A DFT study by generalized gradient approximation (GGA)

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