The molecular geometries and relative stabilities of various electronic configurations of Ge(n) clusters (n = 2-6) have been investigated by means of ab initio calculations by employing an effective core potential for core electrons and a double zeta plus polarization functions basis set for valence electrons. The calculations have produced the following optimal configurations: Ge2 (D(infinity h), 3SIGMA(g)-), Ge3 (equilateral triangle, D3h 3A2'), Ge4 (planar rhombus D2h 1A(g)), Ge5 (oblate distorted trigonal bipyramid, D3h 1A1'), Ge6 (edge-capped trigonal bipyramid, C2v 1A1). Binding energies have been evaluated by single-point CISD(Q) calculations at the SCF optimal ground-state geometry of the clusters. The results are in qualitative agreement with experimental data. The comparison of Ge(n) and Si(n) properties shows close similarity between Ge and Si.

GEOMETRIES AND ENERGIES OF SMALL GEN (N = 2-6) CLUSTERS - AN AB-INITIO MOLECULAR-ORBITAL STUDY

LANZA, GIUSEPPE;
1993

Abstract

The molecular geometries and relative stabilities of various electronic configurations of Ge(n) clusters (n = 2-6) have been investigated by means of ab initio calculations by employing an effective core potential for core electrons and a double zeta plus polarization functions basis set for valence electrons. The calculations have produced the following optimal configurations: Ge2 (D(infinity h), 3SIGMA(g)-), Ge3 (equilateral triangle, D3h 3A2'), Ge4 (planar rhombus D2h 1A(g)), Ge5 (oblate distorted trigonal bipyramid, D3h 1A1'), Ge6 (edge-capped trigonal bipyramid, C2v 1A1). Binding energies have been evaluated by single-point CISD(Q) calculations at the SCF optimal ground-state geometry of the clusters. The results are in qualitative agreement with experimental data. The comparison of Ge(n) and Si(n) properties shows close similarity between Ge and Si.
AB-INITIO; GEOMETRIES AND ENERGIES; GERMANIUM CLUSTERS
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/8462
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