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dc.contributor.authorAlbert, Katrin-
dc.contributor.authorNeyman, Konstantin M.-
dc.contributor.authorNasluzov, Vladmir A.-
dc.contributor.authorRuzankin, Sergey Ph.-
dc.contributor.authorYeretzian, Chahan-
dc.contributor.authorRösch, Notker-
dc.date.accessioned2018-04-18T14:03:45Z-
dc.date.available2018-04-18T14:03:45Z-
dc.date.issued1995-11-10-
dc.identifier.issn0009-2614de_CH
dc.identifier.issn1873-4448de_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/5333-
dc.description.abstractDensity 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.de_CH
dc.language.isoende_CH
dc.publisherElsevierde_CH
dc.relation.ispartofChemical Physics Lettersde_CH
dc.rightsLicence according to publishing contractde_CH
dc.subjectBimetallic clustersde_CH
dc.subjectClustersde_CH
dc.subjectSodium clustersde_CH
dc.subject.ddc540: Chemiede_CH
dc.titleOn the electronic and geometric structure of bimetallic clusters : a comparison of the novel cluster Na6Pb to Na6Mgde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementLife Sciences und Facility Managementde_CH
zhaw.publisher.placeAmsterdamde_CH
dc.identifier.doi10.1016/0009-2614(95)01063-Fde_CH
zhaw.funding.euNode_CH
zhaw.issue6de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end678de_CH
zhaw.pages.start671de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume245de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
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.


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