First principles study of adsorption of O2 on Al surface with hybrid functionals
نویسندگان
چکیده
منابع مشابه
First principles study of adsorption of O2 on Al surface with hybrid functionals.
Adsorption of O(2) molecule on Al surface has been a long standing puzzle for the first principles calculation. We have studied the adsorption of O(2) molecule on the Al(111) surface using hybrid functionals. In contrast to the previous local-density approximation/gradient-corrected approximation, the present calculations with hybrid functionals successfully predict that O(2) molecule can be ab...
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15 صفحه اولFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
متن کاملFirst-principles study on the electronic structure of Thiophenbithiol (TBT) on Au(100) surface
First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2011
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.3665032