Extremely Stable Metal-Encapsulated AlPb10+ and AlPb12+ Clusters: Mass-Spectrometric Discovery and Density Functional Theory Study

S. Neukermans, E. Janssens, Z. F. Chen, R. E. Silverans, P. v. R. Schleyer, and P. Lievens
Phys. Rev. Lett. 92, 163401 – Published 19 April 2004

Abstract

We report the experimental discovery of extremely stable metal-encapsulated superatom clusters of a group IVA element: AlPb10+ and AlPb12+. Ab initio density functional geometry optimizations at the B3LYP/LANL2DZ level result in a perfect icosahedron with an exceptionally large HOMO-LUMO gap of 3.1 eV for AlPb12+, and a related structure with D4d symmetry for AlPb10+, with a HOMO-LUMO gap of 2.6 eV. Their high stability is attributed to the reinforcing influence of the most favorable closed-packed structure and optimally filled electron shells.

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  • Received 15 December 2003

DOI:https://doi.org/10.1103/PhysRevLett.92.163401

©2004 American Physical Society

Authors & Affiliations

S. Neukermans1, E. Janssens1, Z. F. Chen2, R. E. Silverans1, P. v. R. Schleyer2, and P. Lievens1,*

  • 1Laboratorium voor Vaste-Stoffysica en Magnetisme, Katholieke Universiteit Leuven, Celestijnenlaan 200D, B-3001 Leuven, Belgium
  • 2Centre for Computational Chemistry, University of Georgia, Athens, Georgia 30602, USA

  • *Electronic address: Peter.Lievens@fys.kuleuven.ac.be

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Vol. 92, Iss. 16 — 23 April 2004

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