Electronic structure of Ni and Mo silicides investigated by x-ray emission spectroscopy and density functional theory
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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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D. A. Pankhurst,1 Z. Yuan,2 D. Nguyen-Manh,3,* M.-L. Abel,2 G. Shao,2 J. F. Watts,2 D. G. Pettifor,1 and P. Tsakiropoulos2 1Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, United Kingdom 2School of Engineering, University of Surrey, Guildford, Surrey GU2 7XH, United Kingdom 3UKAEA Fusion, Culham Science Centre, Abingdon, Oxfordshire OX14 3DB, United Kingdom sReceived...
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