Structures and relative stabilities of silicon-containing buckminsterfullerenes: An AM1 computational study |
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| Authors: | Daniel A. Jelski James R. Bowser Xinfu Xia Jiali Gao Thomas F. George |
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| Affiliation: | (1) Department of Chemistry, State University of New York, College at Fredonia, 14063 Fredonia, NY;(2) Department of Chemistry, State University of New York at Buffalo, 14260 Buffalo, NY;(3) Departments of Chemistry and Physics, Washington State University, 99164-1046 Pullman, WA |
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| Abstract: | A computational study of 60-atom clusters having the general formula @C60-nSin (n=1, 2, and 12) is presented. Based on total energies and calculated enthalpies of formation, the incorporation of silicon into buckminsterfullerene frameworks is destabilizing, but not prohibitively so. The synthesis of these  silaballs by controlled pyrolysis of C6H6 mixed with compatible organosilicon compounds is considered. For the @C58Si2 system theortho (Si-Si bonded) isomer is less stable by about 40 kcal/mol than others in which the heteroatoms are separated. |
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| Keywords: | Fullerenes silaballs heteroclusters |
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