Aromatic adsorption on metals via first-principles density functional theory
نویسندگان
چکیده
منابع مشابه
First principles local pseudopotential for silver: towards orbital-free density-functional theory for transition metals.
Orbital-free density-functional theory (OF-DFT) with modern kinetic-energy density functionals (KEDFs) is a linear scaling technique that accurately describes nearly-free-electron-like (main group) metals. In an attempt towards extending OF-DFT to transition metals, here we consider whether OF-DFT can be used effectively to study Ag, a metal with a localized d shell. OF-DFT has two approximatio...
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ژورنال
عنوان ژورنال: Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences
سال: 2009
ISSN: 1364-5021,1471-2946
DOI: 10.1098/rspa.2009.0119