Understanding density functional theory (DFT) and completing it in practice
نویسندگان
چکیده
منابع مشابه
Understanding Hydrogen Adsorption in MIL-47-M (M = V and Fe) through Density Functional Theory
The present paper aims to investigate the role of open metal site metal-organic frameworks (MOFs) on hydrogen adsorptivity using periodic boundary condition (PBC) density functional theory (DFT). Hence, MIL-47-M (M = V and Fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. Four different chemical sites were identified in every cluster sect...
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متن کاملunderstanding hydrogen adsorption in mil-47-m (m = v and fe) through density functional theory
the present paper aims to investigate the role of open metal site metal-organic frameworks (mofs) on hydrogen adsorptivity using periodic boundary condition (pbc) density functional theory (dft). hence, mil-47-m (m = v and fe) were selected and one hydrogen molecule adsorptivity was calculated in different orientations on them. four different chemical sites were identified in every cluster sect...
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ژورنال
عنوان ژورنال: AIP Advances
سال: 2014
ISSN: 2158-3226
DOI: 10.1063/1.4903408