On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg

Albert, Katrin; Neyman, Konstantin M.; Nasluzov, Vladmir A.; Ruzankin, Sergey Ph.; Yeretzian, Chahan; Rösch, Notker

doi:10.1016/0009-2614(95)01063-F

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
Page(s):	671
Pages to:	678
Issue Date:	10-Nov-1995
Publisher / Ed. Institution:	Elsevier
Publisher / Ed. Institution:	Amsterdam
ISSN:	0009-2614 1873-4448
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.
URI:	https://digitalcollection.zhaw.ch/handle/11475/5333
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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Albert, K., Neyman, K. M., Nasluzov, V. A., Ruzankin, S. Ph., Yeretzian, C., & Rösch, N. (1995). On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg. Chemical Physics Letters, 245(6), 671–678. https://doi.org/10.1016/0009-2614(95)01063-F

Albert, K. et al. (1995) ‘On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg’, Chemical Physics Letters, 245(6), pp. 671–678. Available at: https://doi.org/10.1016/0009-2614(95)01063-F.

K. Albert, K. M. Neyman, V. A. Nasluzov, S. Ph. Ruzankin, C. Yeretzian, and N. Rösch, “On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg,” Chemical Physics Letters, vol. 245, no. 6, pp. 671–678, Nov. 1995, doi: 10.1016/0009-2614(95)01063-F.

ALBERT, Katrin, Konstantin M. NEYMAN, Vladmir A. NASLUZOV, Sergey Ph. RUZANKIN, Chahan YERETZIAN und Notker RÖSCH, 1995. On the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mg. Chemical Physics Letters. 10 November 1995. Bd. 245, Nr. 6, S. 671–678. DOI 10.1016/0009-2614(95)01063-F

Albert, Katrin, Konstantin M. Neyman, Vladmir A. Nasluzov, Sergey Ph. Ruzankin, Chahan Yeretzian, and Notker Rösch. 1995. “On the Electronic and Geometric Structure of Bimetallic Clusters : A Comparison of the Novel Cluster Na6Pb to Na6Mg.” Chemical Physics Letters 245 (6): 671–78. https://doi.org/10.1016/0009-2614(95)01063-F.

Albert, Katrin, et al. “On the Electronic and Geometric Structure of Bimetallic Clusters : A Comparison of the Novel Cluster Na6Pb to Na6Mg.” Chemical Physics Letters, vol. 245, no. 6, Nov. 1995, pp. 671–78, https://doi.org/10.1016/0009-2614(95)01063-F.