A density-functional study of nickel/aluminum microclusters
作者： Hao Fengyou , Zhao Yongfang , Li Xinying , Liu Fengli
DOI: 10.1016/J.THEOCHEM.2006.12.015
关键词:
摘要: Abstract The geometric structures and electronic properties of Al m Ni n ( + = 2–4) microclusters have been investigated using a hybrid density-functional method (B3PW91) within the effective core potential level. system studied in their ground states. ground-state are obtained, which good agreement with experimental results available. In addition, corresponding total energies, binding possible dissociation channels, also presented discussed.
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