On the Electronic and Geometric Structure of Bimetallic Clusters. A Comparison of the Novel Cluster Na6Pb to Na6Mg
Full article
| Общее |
Language:
Английский,
Genre:
Full article,
Status:
Published,
Source type:
Original
|
| Journal |
Chemical Physics Letters
ISSN: 0009-2614
, E-ISSN: 1873-4448
|
| 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 |
Albert Katrin
1
,
Neyman Konstantin M.
1
,
Nasluzov Vladimir A.
1,4
,
Ruzankin Sergey Ph.
2
,
Yeretzian Chahan
3
,
Rösch Notker
1
|
| Affiliations |
| 1 |
Lehrstuhl fur Theoretische Chemie, Technische Universitat Munchen, D-85747 Garching, Germany
|
| 2 |
Boreskov Institute of Catalysis, Russian Academy of Science, 630090 Novosibirsk, Russian Federation
|
| 3 |
Lehrstuhl fur Physikalische Chemie, Technische Universitat Munchen, D-85747 Garching, Germany
|
| 4 |
Institute of Chemistry of Natural Organic Materials, Russian Academy of Science
|
|
Funding (4)
|
1
|
German Research Foundation
|
|
|
2
|
Alexander von Humboldt Foundation
|
|
|
3
|
Volkswagen Foundation
|
|
|
4
|
Verband der Chemischen Industrie
|
|
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.