期刊
JOURNAL OF MOLECULAR MODELING
卷 20, 期 9, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-014-2410-6
关键词
Copper clusters; Dipole polarizability; Molecular softness; DFT calculations
类别
资金
- FONDECYT [1100291, 1130072]
- Millenium Nucleus CPC grant [NC120082]
Neutral copper clusters are characterized through their molecular structures, binding energy and electric dipole polarizability. It is shown that the mean and anisotropy of polarizability tensor are useful properties in the characterization and rationalization of reactivity and growth patterns in copper clusters. We also found a relationship between softness per atom and cubic root polarizability per atom which can be useful to get global softness in copper clusters.
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