Geometries and energies of small Gen (n = 2-6) clusters: An ab initio molecular orbital study

Giuseppe Lanza, Salvatore Millefiori, Arcangelo Millefiori, Michel Dupuis

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

The molecular geometries and relative stabilities of various electronic configurations of Gen 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∞h, 3g -), Ge3 (equilateral triangle, D3h 3A′2), Ge4 (planar rhombus D2h 1Ag), Ge5 (oblate distorted trigonal bipyramid, D3h 1A′1), 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 Gen and Sin properties shows close similarity between Ge and Si.

Original languageEnglish
Pages (from-to)2961-2967
Number of pages7
JournalJournal of the Chemical Society - Faraday Transactions
Volume89
Issue number16
DOIs
Publication statusPublished - 1993

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Molecular orbitals
molecular orbitals
Geometry
geometry
Electrons
configurations
Binding energy
triangles
Ground state
self consistent fields
energy
electrons
binding energy
Polarization
valence
ground state
polarization
electronics

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Geometries and energies of small Gen (n = 2-6) clusters : An ab initio molecular orbital study. / Lanza, Giuseppe; Millefiori, Salvatore; Millefiori, Arcangelo; Dupuis, Michel.

In: Journal of the Chemical Society - Faraday Transactions, Vol. 89, No. 16, 1993, p. 2961-2967.

Research output: Contribution to journalArticle

Lanza, Giuseppe ; Millefiori, Salvatore ; Millefiori, Arcangelo ; Dupuis, Michel. / Geometries and energies of small Gen (n = 2-6) clusters : An ab initio molecular orbital study. In: Journal of the Chemical Society - Faraday Transactions. 1993 ; Vol. 89, No. 16. pp. 2961-2967.
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