|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|
Neyman, Konstantin M.
Nasluzov, Vladmir A.
Ruzankin, Sergey Ph.
|Published in:||Chemical Physics Letters|
|Publisher / Ed. Institution:||Elsevier|
|Publisher / Ed. Institution:||Amsterdam|
|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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