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Tuning electronic eigenvalues of benzene via doping

J. Chem. Phys. 127, 064305 (2007); doi:10.1063/1.2752811

Published 10 August 2007

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Valentina Marcon
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany

O. Anatole von Lilienfeld
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany and Department of Chemistry, New York University, New York, New York 10003

Denis Andrienko
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany
Using variable atomic numbers within molecular grand-canonical ensemble theory, the highest occupied Kohn-Sham eigenvalue of isoelectronic benzene derivatives is tuned. The performed transmutational changes correspond to the iterative doping with boron and nitrogen. The molecular Fukui function proves to be a reliable index in order to predict the changes in the highest occupied molecular orbital eigenvalue due to doping. ©2007 American Institute of Physics
History: Received 21 March 2007; accepted 4 June 2007; published 10 August 2007
Permalink: http://link.aip.org/link/?JCPSA6/127/064305/1
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KEYWORDS and PACS

Keywords
PACS
  • 31.15.Ew
    Density-functional theory (atoms and molecules)
  • 02.10.Ud
    Linear algebra
  • YEAR: 2007

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ISSN:
0021-9606 (print)   1089-7690 (online)
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