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Structural and electronic properties of AlkTilNim microclusters: Density-functional-theory calculations

2002-09-01
Oymak, H
Erkoç, Şakir
Structural and electronic properties of AlkTilNim(k+l+m=2,3) microclusters have been investigated by performing density-functional-theory calculations within the effective core potential level. Dimers and trimers of the elements aluminum, titanium, and nickel, and their binary and ternary combinations have been studied in their ground states. The optimum geometries, possible dissociation channels, vibrational properties, and electronic structure of the clusters under study are obtained.