Molecular dynamics simulation of the growth of Cu nanoclusters from Cu ions in a plasma
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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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The aim of this research is to calculate the elastic constants and Bulk modulus of Cu-20 wt% Ni random Nanoalloy. The molecular dynamics simulation technique was used to calculate the mechanical properties in NPT ensemble. The interaction between atoms as well as cohesive energy in the Nanoalloy modeled systems was calculated by Morse et al. two body potential. Also the temperature of the syste...
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تاریخ انتشار 2014