A density-functional study of nickel/aluminum microclusters

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.