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Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization

Dimetallic sulfide endohedral metallofullerene Sc2S@C76: density functional theory characterization

Journal of Computational Chemistry 35(22): 1657-1663

In terms of density functional theory combined with statistic mechanics computations, we investigated a dimetallic sulfide endohedral fullerene Sc2S@C76 which has been synthesized without any characterization in experiments. Our theoretical study reveals that Sc2S@Td(19151)-C76 which satisfies the isolated-pentagon rule (IPR) possesses the lowest energy, followed by three non-IPR structures (Sc2S@C2v(19138)-C76, Sc2S@Cs(17490)-C76, and Sc2S@C1(17459)-C76). To clarify the relative stabilities of those isomers at high temperatures, enthalpy-entropy interplay has been taken into consideration. Calculation results indicate that three species Sc2S@Td(19151)-C76, Sc2S@C2v(19138)-C76, and Sc2S@C1(17459)-C76 have noticeable molar fractions at the fullerene-formation temperature region (500-3000K), and the Sc2S@C1(17459)-C76 with one pentagon pair becomes the most predominant isomer above 1800 K, suggesting that the unexpected non-IPR structure is thermodynamically favorable at elevated temperatures. In addition, the structural characteristics, electron features, UV-vis-NIR adsorptions, and (13)C NMR spectra of those three stable structures are introduced to assist experimental identification and characterization in future.

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Accession: 052627682

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PMID: 24962983

DOI: 10.1002/jcc.23671

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