A MNDO study of carbon clusters with specifically fitted parameters |
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| Authors: | Shiuh-ping Tseng Min-yi Shen Chin-hui Yu |
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| Institution: | (1) Department of Chemistry, National Tsing Hua University, 300 Hsinchu, Taiwan |
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| Abstract: | Summary A MNDO method with new parameters for carbon clusters is presented. The parameters in the new sets are specifically tuned to fit the properties of small carbon clusters, C2, C3, C5 and C7–C10, and buckminsterfullerene, C60. The validity of these MNDO parameters is verified by experimental data. The calculated (with new parameters) IR spectra of C60 and the heat of formation, geometry and IR spectra of C70 agree satisfactorily with observed data. Heats of formation of other fullerenes, from C20 to C84, and C60O are evaluated. The resulting heats of formation of the isomers of C76 and C84 are reliable and their relative stability is in excellent agreement with other reports. The predicted IR spectra of several fullerenes, C24(C6v
), C28(T
d
), C32(D3), C36(D6h
), C50(C5h
) and C80(D5d
) are provided to aid assignments of experimental spectra. |
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| Keywords: | Carbon cluster Fullerene Semiempirical methods MNDO |
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