Condensed Matter Theory Sector Electronic Properties of Gold Nanoclusters from GW Calculations
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چکیده
منابع مشابه
Computational study of electronic, spectroscopic and chemical properties of Cun(n=2-8) nanoclusters for CO adsorption
First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...
متن کاملComputational study of electronic, spectroscopic and chemical properties of Cun(n=2-8) nanoclusters for CO adsorption
First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...
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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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Magnesium oxide nanoclusters have attracted much attention due to their potential applications to catalysis and novel optoelectronic materials. In the present study, we have studied the electronic and magnetic properties of the stoichiometric magnesium oxide nanoclusters (MgO)n for n = 2-20. Although the binding energy increases with the size of the cluster, it re...
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تاریخ انتشار 2012