Structures and relative stabilities of silicon-containing buckminsterfullerenes: An AM1 computational study

Daniel A. Jelski, James R. Bowser, Xinfu Xia, Jiali Gao, Thomas F. George

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

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 the ortho (Si-Si bonded) isomer is less stable by about 40 kcal/mol than others in which the heteroatoms are separated.

Original languageEnglish (US)
Pages (from-to)173-183
Number of pages11
JournalJournal of Cluster Science
Volume4
Issue number2
DOIs
StatePublished - Jun 1 1993

Keywords

  • Fullerenes
  • heteroclusters
  • silaballs

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