Weighted HOMO-LUMO energy separations of properly closed-shell fullerene isomers.
作者： Jun-ichi Aihara , Mitsuho Yoshida
DOI: 10.1016/S1093-3263(00)00110-8
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摘要: Abstract The HOMO–LUMO energy separation has been used as an index of kinetic stability for fullerenes. However, its utility is rather limited, in that a larger fullerene molecule general smaller even if it kinetically stable. T value, i.e., the weighted with number carbon atoms, free from this kind difficulty. Properly closed-shell isomers fullerenes antibonding LUMOs were found to have exceptionally large value irrespective constituent atoms and are hence predicted be very Thus, character one determinants stabilizing molecules. © 2001 by Elsevier Science Inc.
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