Citation: LIU Xue-Sen, LEI Dan, GAN Li-Hua. Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆[J]. Acta Physico-Chimica Sinica, ;2016, 32(4): 929-934. doi: 10.3866/PKU.WHXB201601221 shu

Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆

1.
School of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, P. R. China

Corresponding author: GAN Li-Hua,
Received Date: 10 November 2015
Available Online: 19 January 2016
Fund Project: 国家自然科学基金(51272216) (51272216)中央高校基金(XDJK2014B032)资助项目 (XDJK2014B032)

Metallic sulfide fullerenes are compounds with novel structures. Currently, it is an important task to clarify the structures and properties of metallic sulfide fullerenes. Asystematic study is performed on Sc₂S@C₈₆ by the density functional theory (DFT) method. The calculated results show that the lowest-energy isomer is IPR-satisfying Sc₂S@C₈₆:63751 (the 9th isomer of C86 in the isolated pentagon rule (IPR)-only sequence), sharing the same cage with Sc2C2@C86. The second lowest energy isomer is not an isolated-pentagon-rule (non-IPR) Sc₂S@C₈₆:63376. Natural bond orbit (NBO) and theory of atoms in molecules (AIM) analyses show that there are charge transfer and covalent interactions between the encaged cluster and parent cage. The effect of temperature on the concentration is evaluated and the results show that several isomers of Sc₂S@C₈₆ may coexist at the high temperature conditions used for producing metallofullerenes. The IR spectra of the two lowest energy isomers are provided to help experimentally identify the structure of Sc₂S@C₈₆ in the future.
- Metallofullerene,
- Structure,
- Property,
- Charge transfer,
- Density functional theory
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Structures and Properties of Endohedral Metallofullerene Sc2S@C86

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Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆