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
Permalink
