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Title: Slave-boson approach to the size-dependent transition from van der Waals to covalent bonding in Hg_n clusters
Authors: Garcia, Martin E.Bennemann, K. H.
???metadata.dc.subject.ddc???: 530 - Physik (Physics)
Issue Date: 1994
Citation: Computational Materials Science 2, 481 (1994)
Abstract: We use a microscopic theory to describe the dynamics of the valence electrons in divalent-metal clusters. The theory is based on a many-body model Harniltonian H which takes into account, on the same electronic level, the van der Waals and the covalent bonding. In order to study the ground-state properties of H we have developed an extended slave-boson method. We have studied the bonding character and the degree of electronic delocalization in Hg_n clusters as a function of cluster size. Results show that, for increasing cluster size, an abrupt change occurs in the bond character from van der Waals to covalent bonding at a critical cluster size n_c ~ 10-20. This change also involves a transition from localized to delocalized valence electrons, as a consequence of the competition between both bonding mechanisms.
URI: urn:nbn:de:hebis:34-2008070822628
ISSN: 0927-0256
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