Electron Localization on Molecular Surfaces by Metal Adsorption
نویسندگان
چکیده
منابع مشابه
Adsorption of superheavy elements on metal surfaces.
Fully relativistic four-component density functional theory with the general gradient approximation calculations have been performed to determine the adsorption energy and position of the superheavy element 112 on a Au surface. Extended cluster as well as embedded cluster calculations were used to simulate the surface which allow for the top, bridge, and hollow adsorption sites without losing t...
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ژورنال
عنوان ژورنال: Journal of Computational and Theoretical Nanoscience
سال: 2009
ISSN: 1546-1955,1546-1963
DOI: 10.1166/jctn.2009.1067