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http://hdl.handle.net/1942/2923
Title: | Computations of low-energy non-icosahedral structures of C-60(6-) | Authors: | Slanina, Z Uhlik, F Osawa, E FRANCOIS, Jean-Pierre |
Issue Date: | 2000 | Publisher: | MARCEL DEKKER INC | Source: | FULLERENE SCIENCE AND TECHNOLOGY, 8(4-5). p. 403-415 | Abstract: | Owing to the three-fold degeneracy of the LUMO in C-60, its hexa-anion is not subjected to Jahn-Teller distortions. In contrast to the accepted presumptions, however, computations at the MNDO, AM1, PM3, SAM1, HF/STO-3G, HF/3-21G, and HF/4-31G levels show that the completely relaxed, non-icosahedral cage of C-60(6-) is lower in energy. The computed energy gain varies between 60 and 150 kJ/mol and thus, it is consistently significant (the most sophisticated approach, HF/4-31G, yields 93 kJ/mol). The longest C-C bond in the relaxed structures is at most computed 0.05 Angstrom longer compared to the 5/6 bond in the icosahedral C-60(6-). The symmetry of C-60(6-) is relaxed to D-2. A C-2v isomer is discussed, too. | Notes: | Toyohashi Univ Technol, Labs Computat Chem & Fullerene Sci, Dept Knowledge Based Informat Engn, Toyohashi, Aichi 4418122, Japan. Charles Univ, Fac Sci, Prague 2, Czech Republic. Limburgs Univ Ctr, Dept SBG, B-3590 Diepenbeek, Belgium.Slanina, Z, Toyohashi Univ Technol, Labs Computat Chem & Fullerene Sci, Dept Knowledge Based Informat Engn, Toyohashi, Aichi 4418122, Japan. | Document URI: | http://hdl.handle.net/1942/2923 | ISI #: | 000088779900010 | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2001 |
Appears in Collections: | Research publications |
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