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

doi:10.1007/BF00702717

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

Chemistry (Twin Cities)

Research output: Contribution to journal › Article › peer-review

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Abstract

A computational study of 60-atom clusters having the general formula @C_60-nSi_n (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 language	English (US)
Pages (from-to)	173-183
Number of pages	11
Journal	Journal of Cluster Science
Volume	4
Issue number	2
DOIs	https://doi.org/10.1007/BF00702717
State	Published - Jun 1 1993

Keywords

Fullerenes
heteroclusters
silaballs

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10.1007/BF00702717

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title = "Structures and relative stabilities of silicon-containing buckminsterfullerenes: An AM1 computational study",

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.",

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T1 - Structures and relative stabilities of silicon-containing buckminsterfullerenes

T2 - An AM1 computational study

AU - Jelski, Daniel A.

AU - Bowser, James R.

AU - Xia, Xinfu

AU - Gao, Jiali

AU - George, Thomas F.

PY - 1993/6/1

Y1 - 1993/6/1

N2 - 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.

AB - 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.

KW - Fullerenes

KW - heteroclusters

KW - silaballs

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JF - Journal of Cluster Science

IS - 2

ER -

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

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