Slanina, Zdenek and Uhlik, Filip and Zhao, Xiang and Adamowicz, Ludwik and Nagase, Shigeru (2007) Relative stabilities of C-74 isomers. FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, 15 (3). pp. 195-205.
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Relative stabilities of six C-74 fullerene cages are evaluated: one species obeying the isolated pentagon rule (IPR), three isomers with a pentagon-pentagon junction, two structures with one pentagon-pentagon pair and one heptagon. The computations are carried out using the Gibbs energy in a broad temperature interval. It is shown that the IPR cage (D-3h symmetry) prevails throughout. As low-lying electronic excited states are possible for the cages, their electronic partition functions are included into consideration. It is argued that for the special conditions of the fullerene synthesis/isolation, the electronic partition function based on the singlet excited states only should better reproduce the experimental population findings. The computations indicate that isolation of other C-74 cage, in addition to the IPR isomer, is less likely though not impossible.
|Uncontrolled Keywords:||empty fullerenes; cage stabilities; cluster energetics; electronic excited states; density-funtional theory|
|Subjects:||Physical Science > Nano objects|
Material Science > Nanochemistry
|Deposited By:||Farnush Anwar|
|Deposited On:||09 Jan 2009 15:35|
|Last Modified:||09 Jan 2009 15:35|
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