A density-functional study of nickel/aluminum microclusters

作者：Hao Fengyou; Zhao Yongfang^*; Li Xinying; Liu Fengli

来源：Journal of Molecular Structure (Theochem), 2007, 807(1-3): 153-158.

DOI：10.1016/j.theochem.2006.12.015

• bimetallic clusters
• AlNi
• DFT
• electronic properties

The geometric structures and electronic properties of AlmNin (m+n = 2-4) microclusters have been investigated using a hybrid density-functional method (B3PW91) within the effective core potential level. Al and Ni system have been studied in their ground states. The ground-state geometric and electronic structures are obtained, which are in good agreement with experimental results available. In addition, the corresponding total energies, binding energies, possible dissociation channels, are also presented and discussed.

• 出版日期2007-4-1
• 单位哈尔滨工业大学