内嵌金属富勒烯Sc2S@C86的结构和性质

doi:10.3866/PKU.WHXB201601221

Abstract

Abstract:

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.

Key words: Metallofullerene, Structure, Property, Charge transfer, Density functional theory

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

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Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆

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