| Autor: |
De-Li Chen, Wei Quan Tian, Ji-Kang Feng, Chia-Chung Sun |
| Předmět: |
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| Zdroj: |
Journal of Chemical Physics; 1/28/2008, Vol. 128 Issue 4, p044318, 7p, 2 Diagrams, 3 Charts, 3 Graphs |
| Abstrakt: |
All the 924 classical isomers of fullerene C56 have been investigated by PM3, and some most stable isomers are refined with HCTH/3-21G and B3LYP/6-31G(d) methods. D2:003 with the least number of adjacent pentagons is predicted to be the most stable isomer at B3LYP/6-31G(d) level, while Cs:022 and C2:049 possess nearly degenerate energies with relative energies of 0.03 and 3.90 kcal/mol, respectively. However, as to dianionic C562- fullerene, C2v:011 is predicted to be the most stable isomer. Investigations also show that the encapsulation of Ca atom in C56 fullerene is exothermic and the metallofullerenes Ca@C56 can be described as Ca2+@C562-. The computed relative stabilities show that the D2:003 behaves more thermodynamically stable than other isomers in a wide temperature interval, and C2v:011 should also be an important component. The electronic isomerization of C56 (C2v:011) and C50 (D5h:002) indicates that this phenomenon might be rather general in fullerenes and causes different properties, thus bringing about new possible applications of fullerenes. The static second-order hyperpolarizabilities of the three most stable isomers are slightly larger than that of C60. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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