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http://hdl.handle.net/1942/7039
Title: | On the structure and vibrational frequencies of C24 | Authors: | MARTIN, Jan EL-YAZAL, Jamal FRANCOIS, Jean-Pierre |
Issue Date: | 1996 | Publisher: | Elsevier Science B.V. | Source: | Chemical physics letters, 255(1-3). p. 7-14 | Abstract: | Abstract Several structures of C24 have been studied using different density functional methods. Using the B3LYP (Becke 3-parameter Lee-Yang-Parr) method, fingerprint-quality infrared spectra have been computed for all species. The computed geometries differ substantially from those obtained at the SCF level due to delocalization effects. Both “exact-exchange” corrections to the exchange functional and the use of different correlation functionals have significant effects on the relative energetics. Our best calculations indicate that a dodecadehydrocoronene planar sheet and a fullerene cage are comparable in energy, followed by a polyacetylenic ring and a bowl structure. At high temperatures, the ring is expected to prevail due to vibrational entropy from many low-lying vibrations. | Document URI: | http://hdl.handle.net/1942/7039 | DOI: | 10.1016/0009-2614(96)00347-8 | Type: | Journal Contribution |
Appears in Collections: | Research publications |
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