On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg Full article
Journal |
Chemical Physics Letters
ISSN: 0009-2614 , E-ISSN: 1873-4448 |
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Output data | Year: 1995, Volume: 245, Number: 6, Pages: 671-678 Pages count : 8 DOI: 10.1016/0009-2614(95)01063-F | ||||||||
Tags | LINEAR COMBINATION; METAL-CLUSTERS; BASIS-SETS; DENSITY; ENERGIES; MODEL | ||||||||
Authors |
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Affiliations |
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Funding (4)
1 | German Research Foundation | |
2 | Alexander von Humboldt Foundation | |
3 | Volkswagen Foundation | |
4 | Verband der Chemischen Industrie |
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.
Cite:
Albert K.
, Neyman K.M.
, Nasluzov V.A.
, Ruzankin S.P.
, Yeretzian C.
, Rösch N.
On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg
Chemical Physics Letters. 1995. V.245. N6. P.671-678. DOI: 10.1016/0009-2614(95)01063-F WOS Scopus РИНЦ
On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg
Chemical Physics Letters. 1995. V.245. N6. P.671-678. DOI: 10.1016/0009-2614(95)01063-F WOS Scopus РИНЦ
Dates:
Submitted: | Aug 15, 1995 |
Published print: | Nov 10, 1995 |
Published online: | Jan 27, 2000 |
Identifiers:
Web of science | WOS:A1995TE58800024 |
Scopus | 2-s2.0-0001030994 |
Elibrary | 30865725 |
Chemical Abstracts | 1995:934479 |
Chemical Abstracts (print) | 123:350766 |
OpenAlex | W1987428200 |