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|Title: ||On the structure and vibrational frequencies of C24|
|Authors: ||MARTIN, Jan|
|Issue Date: ||1996|
|Publisher: ||Elsevier Science B.V.|
|Citation: ||Chemical physics letters, 255(1-3). p. 7-14|
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.|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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