C36 fullerenes and quasi-fullerenes: computational search through 598 cages |
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Authors: | Zden
k Slanina Xiang Zhao Eiji
sawa |
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Institution: | Zden
k Slanina, Xiang Zhao,Eiji
sawa |
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Abstract: | C36 is computed at the SAM1 level and partially also at the HF/4-31G and B3LYP/6-31G* levels. Altogether 598 cages are generated by a topological Stone–Wales treatment. Three cages contribute by more than 10% to the high-temperature equilibrium isomeric mixture – two conventional fullerenes with D2d and C2v symmetries and a Cs quasi-fullerene containing one four-membered ring. |
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