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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 16, Number 11
BKCSDE 16(11)
November 20, 1995 

 
Title
A Theoretical Study of Electronic Structure and Properties of the Neutral and Multiply Charged C60
Author
Man-Shick Son*, U-Hyon Paek, Chong-Kwang Lee, Yong Kiel Sung*
Keywords
Abstract
The electronic structures and properties of the neutral and multiply charged C60n ions (n=2+ to 6-) with spin states have been investigated by semi-empirical MNDO calculations. In the ground state, C601- has the lowest total energy and the highest binding energy. The neutral C60 ion is supposed to have a high ionization potential and a high electron affinity. The HOMO and LUMO positions are lower in the cationic C60 than in the anionic C60. The LUMO energy becomes increasingly positive from C601- to C606- and the HOMO energy becomes increasingly negative from C602+ to C60. The HOMO-LUMO gap of the neutral C60 ion is higher than that of the multiply charged C60 ions. From the HOMO-LUMO gap, it seems reasonable to expect that electrons of the multiply charged C60 ions will be more polarizable than those of the neutral C60 ion. The HOMO and LUMO energies increase as the negative charge increases.
Page
1015 - 1019
Full Text
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