内嵌金属富勒烯Sc<sub>2</sub>S@C<sub>86</sub>的结构和性质

引用本文: 刘学森, 雷丹, 甘利华. 内嵌金属富勒烯Sc₂S@C₈₆的结构和性质[J]. 物理化学学报, 2016, 32(4): 929-934. doi: 10.3866/PKU.WHXB201601221 shu

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

内嵌金属富勒烯Sc₂S@C₈₆的结构和性质

1.
西南大学化学化工学院, 重庆 400715

通讯作者: 甘利华

基金项目:
国家自然科学基金(51272216) (51272216)

中央高校基金(XDJK2014B032)资助项目 (XDJK2014B032)

摘要: 金属硫化物富勒烯是一类结构新奇的化合物,阐释其结构和性质是当前的重要研究任务。本文采用密度泛函理论(DFT)方法,系统研究了质谱实验已经检测到的内嵌金属富勒烯Sc₂S@C₈₆的结构和性质。结果显示,能量最低的异构体是Sc₂S@C₈₆:63751(独立五元环规则(IPR)-9),该碳笼与已报道的Sc2C2@C86的碳笼一样;其次是non-IPR Sc₂S@C₈₆:63376。自然键轨道(NBO)和分子中原子理论(AIM)分析显示,内嵌团簇与碳笼间存在电荷转移相互作用和共价作用。温度效应计算显示,高温时Sc₂S@C₈₆是多个异构体共存的。为了对将来实验结构测定提供参考,本文提供了能量最低的两个异构体的红外光谱图。

关键词:

English

Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆

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

Corresponding author: 甘利华

Received Date: 10 November 2015
Available Online: 22 January 2016
Fund Project:
国家自然科学基金(51272216)

中央高校基金(XDJK2014B032)资助项目

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:

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沈阳化工大学材料科学与工程学院沈阳 110142

内嵌金属富勒烯Sc₂S@C₈₆的结构和性质

通讯作者: 甘利华

English

Structures and Properties of Endohedral Metallofullerene Sc₂S@C₈₆

Corresponding author: 甘利华

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内嵌金属富勒烯Sc2S@C86的结构和性质

通讯作者: 甘利华

English

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Corresponding author: 甘利华

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