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

Oymak H., Erkoc S.

PHYSICAL REVIEW A, vol.66, no.3, 2002 (Peer-Reviewed Journal) identifier

  • Publication Type: Article / Review
  • Volume: 66 Issue: 3
  • Publication Date: 2002
  • Doi Number: 10.1103/physreva.66.033202
  • Journal Name: PHYSICAL REVIEW A
  • Journal Indexes: Science Citation Index Expanded


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.