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

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

• Publisher: Elsevier Science
• Year: 1995
• Tongue: English
• Weight: 618 KB
• Volume: 245
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(95)01063-f

✦ Synopsis

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, 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 Na 6 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 Na 6 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.