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Title: | C-28: The smallest stable fullerene? | Authors: | MARTIN, Jan | Issue Date: | 1996 | Publisher: | ELSEVIER SCIENCE BV | Source: | CHEMICAL PHYSICS LETTERS, 255(1-3). p. 1-6 | Abstract: | The relative energies of different structures of C-28 have been studied by density functional theory using different exchange-correlation functionals, including two with exact exchange contributions. A fullerene structure with T-d symmetry ((5)A(2) state) is found to be by far the most stable structure, followed at 4-6 eV by a graphite sheet fragment and at 5-7 eV by a C-14h ring. Other structures lie still higher in energy, An infrared spectrum of fingerprint quality has been computed for the fullerene and should enable its experimental identification. | Notes: | UNIV INSTELLING ANTWERP,DEPT CHEM,INST MAT SCI,B-2610 WILRIJK,BELGIUM.Martin, JML, LIMBURGS UNIV CENTRUM,INST MAT SCI,DEPT SBG,UNIV CAMPUS,B-3590 DIEPENBEEK,BELGIUM. | Document URI: | http://hdl.handle.net/1942/3440 | DOI: | 10.1016/0009-2614(96)00354-5 | ISI #: | A1996UQ97500001 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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