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Predictions of geometrical structures and ionization potentials for small barium clusters Ba (1998)

Boutou, V. ; Allouche, A.R. ; Spiegelmann, F. ; [et al.]

Springer

The European physical journal 2 (1998), S. 63-73

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ISSN: 1434-6079

Keywords: PACS. 36.40.-c Atomic and molecular clusters - 36.40.Mr Spectroscopy and geometrical structure of clusters

Source: Springer Online Journal Archives 1860-2000

Topics: Physics

Notes: Abstract: The geometrical structure of ground state Ban clusters (n =2-14) has been predicted from various types of calculations including two ab initio approaches used for the smaller sizes namely HF+MP2( n =2-6), DFT (LSDA)( n =2-6, 9) and one model approach HF+pairwise dispersion used for all sizes investigated here. The lowest energy configurations as well as some isomers have been investigated. The sizes n =4, 7 and 13 are predicted to be the relatively more stable ones and they correspond to the three compact structures: the tetrahedron, the pentagonal bipyramid and the icosahedron. The growth behavior from Ba7 to Ba13 appears to be characterized by the addition of atoms around a pentagonal bipyramid leading to the icosahedral structure of Ba13 which is consistent with the observed size-distribution of barium clusters. Values for vertical ionization potentials calculated for n =2-5 at the CI level are seen to be in quite good agreement with recent measures.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/s100530050112

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