AlTiNi ternary alloy clusters: Molecular dynamics simulations and density functional theory calculations

Erkoc S., Oymak H.

JOURNAL OF PHYSICAL CHEMISTRY B, vol.107, no.44, pp.12118-12125, 2003 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 107 Issue: 44
  • Publication Date: 2003
  • Doi Number: 10.1021/jp034275n
  • Journal Name: JOURNAL OF PHYSICAL CHEMISTRY B
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.12118-12125
  • Middle East Technical University Affiliated: No

Abstract

Structural and electronic properties of AlkTilNim (k + l + m = 4) clusters have been investigated by performing molecular dynamics (MD) simulations and density functional theory (DFT) calculations (within the B3LYP and effective core potential level). After an empirical potential energy function (PEF) was parametrized for the AlTiNi ternary system, stable structures of the clusters were determined by NID simulations. The possible dissociation channels and electronic properties of the obtained clusters were calculated by the DFT method. The energetics of the clusters at 1 and 300 K are also discussed.