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 - http://www.scopus.com/inward/record.url?scp=0001030994&partnerID=8YFLogxK
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 -