Publication type: Article in scientific journal
Type of review: Peer review (publication)
Title: On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg
Authors: Albert, Katrin
Neyman, Konstantin M.
Nasluzov, Vladmir A.
Ruzankin, Sergey Ph.
Yeretzian, Chahan
Rösch, Notker
DOI: 10.1016/0009-2614(95)01063-F
Published in: Chemical Physics Letters
Volume(Issue): 245
Issue: 6
Pages: 671
Pages to: 678
Issue Date: 10-Nov-1995
Publisher / Ed. Institution: Elsevier
Publisher / Ed. Institution: Amsterdam
ISSN: 0009-2614
Language: English
Subjects: Bimetallic clusters; Clusters; Sodium clusters
Subject (DDC): 540: Chemistry
Abstract: Density functional studies of the abundant cluster Na6Pb and of its analogue Na6Mg are reported. The structure of Na6Pb has been optimized for a series of symmetry constraints (Oh, D3d, D3h, C5v, C3v and C2v). The resulting binding energies fall within a narrow range of less than 0.1 eV whereas a spread of more than 0.5 eV is calculated for Na6Mg. These findings indicate a high structural flexibility of Na6Pb. The Pb atom exhibits a propensity to occupy a highly coordinated site in contrast to Mg which, in the most stable structures, is attached to the outside of a Na6 moiety. Analysis of the bonding mechanism revealed two major contributions which increase the atomization energy of Na6Pb compared to Na6Mg: an enhanced charge transfer from the Na6 subsystem and a stronger polarization of the Pb atom. A significant contribution to the overall cluster stability comes from the interaction between the alkali atoms.
Fulltext version: Published version
License (according to publishing contract): Licence according to publishing contract
Departement: Life Sciences and Facility Management
Appears in Collections:Publikationen Life Sciences und Facility Management

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