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, 3∑g -), 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.
|Number of pages||7|
|Journal||Journal of the Chemical Society, Faraday Transactions|
|Publication status||Published - Jan 1 1993|
ASJC Scopus subject areas
- Physical and Theoretical Chemistry