Impurity doping of a simple metal cluster: An ab initio study of Li9F

Tina A. Dahlseid, John A. Pople, Mark A Ratner, Manfred M. Kappes

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Abstract

The ground-state properties of the doped alkali-metal cluster, Li9F, have been investigated using extended basis Hartree-Fock calculations. Six isomers were found. The excited states of the isomers were modeled via configuration-interaction singles (CIS). Differences between the optical response of the isomers with an external fluorine and with an internal fluorine were found. Comparisons are also made between the CIS results for the isomers of Li9F and the homogeneous clusters, Li8 and Li9+. The ground-state studies show that the metallic Li8 core is resistant to substantial modification; the added LiF modifies the geometry and the symmetry in all six isomers, but the frontier molecular orbital structure is only slightly changed from the parent Li8 cluster. All six isomers found are substantially noncentrosymmetric. The reduced symmetry permits optical absorption at many more frequencies than can be seen in the more highly symmetric Li8 or Li9+ parents, but the overall spectral pattern is very similar.

Original languageEnglish
Pages (from-to)8851-8857
Number of pages7
JournalJournal of Physical Chemistry
Volume98
Issue number36
Publication statusPublished - 1994

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Dahlseid, T. A., Pople, J. A., Ratner, M. A., & Kappes, M. M. (1994). Impurity doping of a simple metal cluster: An ab initio study of Li9F. Journal of Physical Chemistry, 98(36), 8851-8857.