Title: Cu6Sc+ and Cu5Sc: Stable, high symmetry and aromatic scandium-doped coinage metal clusters
Authors: Holtzl, Tibor
Veldeman, Nele
Veszpremi, Tamas
Lievens, Peter ×
Nguyen, Minh Tho #
Issue Date: 17-Feb-2009
Publisher: Elsevier science bv
Series Title: Chemical Physics Letters vol:469 issue:4-6 pages:304-307
Abstract: The Cu6Sc+ cation was detected experimentally as a stable bimetallic cluster [N. Veldeman, T. Holtzl, S. Neukermans, T. Veszpremi, M. T. Nguyen, Phys. Rev. A. 76 ( 2007) 011201]. DFT calculations using the BP86 functional with various basis sets yield a D-3h tricapped tetrahedron shaped structure as the most stable isomer. This cluster has a (SP6)-P-2 electron configuration with a closed electronic shell, and its electrons tend to localize around Sc thereby fully occupying electron shell orbitals. Stability, high symmetry, and the NICS show that this cluster is aromatic. The neutral Cu5Sc cluster has the same electron configuration as Cu6Sc+. In agreement with qualitative predictions, DFT computations show that the C-4v octahedron-shaped Cu5Sc cluster features a closed electronic structure and an aromatic character. (C) 2009 Elsevier B. V. All rights reserved.
ISSN: 0009-2614
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Solid State Physics and Magnetism Section
Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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