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

Date

2002-09-01

Author

Oymak, H
Erkoç, Şakir

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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.

Subject Keywords

Dissociation-energies, Spectroscopic constants, Thermodynamic assessment, Ab-initio, Ti-al, Diatomic-molecules, Small al clusters, Exponent basis-sets, Simple metal-clusters, Compact effective potentials

URI

https://hdl.handle.net/11511/56828

Journal

PHYSICAL REVIEW A

DOI

https://doi.org/10.1103/physreva.66.033202

Collections

Department of Physics, Article

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Citation Formats

H. Oymak and Ş. Erkoç, “Structural and electronic properties of AlkTilNim microclusters: Density-functional-theory calculations,” PHYSICAL REVIEW A, pp. 0–0, 2002, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56828.