A computational study on electronic structures of GenF- and GenF (n=3-6) clusters by density functional theory

The geometrical parameters, the total bonding energies, electron affinities , fragmentation energies and Mulliken populations of GenF and GenF- (n = 3- 6) were studied by density functional theory at the level of STO-3 xi with polarization(s) employing the local functional approximation for the exchan ge-correlation energy. Good agreement with experimental electron affinities of GenF (n = 2-6) clusters was found. The theoretical results on anions ar e also reported. (C) 2000 Elsevier Science B.V. All rights reserved.