On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na6Pb to Na6Mg

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

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

On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na₆Pb to Na₆Mg

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

Associate Professorship of Theoretical Chemistry (2008 — 2024)

Technical University of Munich
Siberian Branch, Russian Academy of Sciences

Research output: Contribution to journal › Article › peer-review

18 Scopus citations

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 (O_h, D_3d, D_3h, C_5v, C_3v and C_2v). 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.

Original language	English
Pages (from-to)	671-678
Number of pages	8
Journal	Chemical Physics Letters
Volume	245
Issue number	6
DOIs	https://doi.org/10.1016/0009-2614(95)01063-F
State	Published - 10 Nov 1995

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@article{dc74465689dc4c1d8d7b04a979f38088,

title = "On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na6Pb to Na6Mg",

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.",

author = "Katrin Albert and Neyman, \{Konstantin M.\} and Nasluzov, \{Vladimir A.\} and Ruzankin, \{Sergey Ph\} and Chahan Yeretzian and Notker R{\"o}sch",

note = "Funding Information: The authorsa re gratefutl o GianfrancoP acchioni for stimulatindgi scussionsC.Y thankst heA lexander von HumboldtF oundationf or a fellowship.T his work has been supported by the Deutsche Forschungsgemeinschathfte, Volkswagen-Stiftung and the Fondsd erC hemischeInn dustrie.",

year = "1995",

month = nov,

day = "10",

doi = "10.1016/0009-2614(95)01063-F",

language = "English",

volume = "245",

pages = "671--678",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "6",

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TY - JOUR

T1 - On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na6Pb to Na6Mg

AU - Albert, Katrin

AU - Neyman, Konstantin M.

AU - Nasluzov, Vladimir A.

AU - Ruzankin, Sergey Ph

AU - Yeretzian, Chahan

AU - Rösch, Notker

N1 - Funding Information: The authorsa re gratefutl o GianfrancoP acchioni for stimulatindgi scussionsC.Y thankst heA lexander von HumboldtF oundationf or a fellowship.T his work has been supported by the Deutsche Forschungsgemeinschathfte, Volkswagen-Stiftung and the Fondsd erC hemischeInn dustrie.

PY - 1995/11/10

Y1 - 1995/11/10

N2 - 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.

AB - 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.

UR - https://www.scopus.com/pages/publications/0001030994

U2 - 10.1016/0009-2614(95)01063-F

DO - 10.1016/0009-2614(95)01063-F

M3 - Article

AN - SCOPUS:0001030994

SN - 0009-2614

VL - 245

SP - 671

EP - 678

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 6

ER -

On the electronic and geometric structure of bimetallic clusters. A comparison of the novel cluster Na₆Pb to Na₆Mg

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