CO adsorption on the GaPd(1̄1̄1̄) surface: a comparative DFT study using different functionals
نویسندگان
چکیده
منابع مشابه
CO adsorption on the GaPd(111) surface: a comparative DFT study using different functionals
CO adsorption on the polar (% 1% 1% 1) surface of the intermetallic compound GaPd is examined within ab initio methods using an all-electron full-potential electronic structure approach. Comparison between the PW-LDA, GGA-PBE, GGA-RPBE, GGA-revPBE, and hybrid HSE06 functionals is considered through bulk, clean surface and CO adsorption calculations. The choice of the functional is found to have...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2016
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c6cp01820c