Adsorption of Acetylene on CuCl(111) Surfaces Using Density Functional Theory
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چکیده
منابع مشابه
Adsorption of Dichlorobenzene on Au and Pt Stepped Surfaces Using van der Waals Density Functional Theory
The adsorption of dichlorobenzene on flat (111) and stepped (332) Au and Pt surfaces was studied using density functional theory with both a conventional generalized gradient approximation (GGA) and a fully nonlocal van der Waals density functional (vdWDF). The equilibrium geometries and adsorption energies were computed for several different adsorption configurations. The two functionals yield...
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ژورنال
عنوان ژورنال: Asian Journal of Chemistry
سال: 2013
ISSN: 0970-7077,0975-427X
DOI: 10.14233/ajchem.2013.14846