Tuning electronic eigenvalues of benzene via doping.
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.
Marcon
Valentina
V
Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
von Lilienfeld
O Anatole
OA
Andrienko
Denis
D