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Tuning electronic eigenvalues of benzene via doping

Marcon, Valentina and von Lilienfeld, O. Anatole and Andrienko, Denis. (2007) Tuning electronic eigenvalues of benzene via doping. Journal of Chemical Physics, 127 (6). 064305.

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Abstract

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.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Physikalische Chemie (Lilienfeld)
UniBasel Contributors:von Lilienfeld, Anatole
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:AIP Publishing
ISSN:0021-9606
e-ISSN:1089-7690
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:12 Apr 2017 13:31
Deposited On:20 Jun 2016 11:09

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