Structural, magnetic and electronic properties of Cu-Fe nanoclusters by density functional theory calculations
نویسندگان
چکیده
منابع مشابه
Investigation of Nickle nanoclusters properties by density functional theory
Clusters play important role for understanding and transferring microscopic to macroscopic properties.Geometric and electron properties of Small nickel clusters up to the tetramer has been investigated by Density Functional Theory (DFT). Raising the number of nickel clusters atoms were indicated decreasing the average equilibrium (Ni-Ni) distance of atoms and also the binding energy of per atom...
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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 Alloys and Compounds
سال: 2017
ISSN: 0925-8388
DOI: 10.1016/j.jallcom.2016.11.425