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.
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Received: 14 May 1997 / Received in final form: 2 February 1998 / Accepted: 27 February 1998
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Boutou, V., Allouche, A., Spiegelmann, F. et al. Predictions of geometrical structures and ionization potentials for small barium clusters Ba . Eur. Phys. J. D 2, 63–73 (1998). https://doi.org/10.1007/s100530050112
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DOI: https://doi.org/10.1007/s100530050112