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Please use this identifier to cite or link to this item: 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
Citation: 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.
URI: http://hdl.handle.net/1942/2923
ISI #: 000088779900010
ISSN: 1064-122X
Category: A1
Type: Journal Contribution
Validation: ecoom, 2001
Appears in Collections: Research publications

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