Structural, electronic, and thermodynamic properties of UN: Systematic density functional calculations
نویسندگان
چکیده
منابع مشابه
Electronic Properties of Hydrogen Adsorption on the Silicon- Substituted C20 Fullerenes: A Density Functional Theory Calculations
The B3LYP/6-31++G** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, C20 (cage), C20 (bowl), C19Si (bowl, penta), C19Si (bowl, hexa). The H2 molecule is set as adsorbed in the distance of 3Å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
متن کاملelectronic properties of hydrogen adsorption on the silicon- substituted c20 fullerenes: a density functional theory calculations
the b3lyp/6-31++g** density functional calculations were used to obtain minimum geometries and interaction energies between the molecular hydrogen and nanostructures of fullerenes, c20 (cage), c20 (bowl), c19si (bowl, penta), c19si (bowl, hexa). the h2 molecule is set as adsorbed in the distance of 3å at vertical position from surface above the pentagonal and hexagonal sites of nanostructures. ...
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ژورنال
عنوان ژورنال: Journal of Nuclear Materials
سال: 2010
ISSN: 0022-3115
DOI: 10.1016/j.jnucmat.2010.08.026