Sc20C60: a volleyballene

被引：19

作者：

Wang, Jing ^{[1
,2
,3
]}

Ma, Hong-Man ^{[1
,2
]}

Liu, Ying ^{[1
,2
,4
]}

机构：

[1] Hebei Normal Univ, Dept Phys, Shijiazhuang 050024, Hebei, Peoples R China

[2] Hebei Normal Univ, Hebei Adv Thin Film Lab, Shijiazhuang 050024, Hebei, Peoples R China

[3] Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China

[4] Natl Key Lab Mat Simulat & Design, Beijing 100083, Peoples R China

来源：

NANOSCALE | 2016年 / 8卷 / 22期

基金：

中国国家自然科学基金;

关键词：

TI8C12; METALLOCARBOHEDRYNES; METALLO-CARBOHEDRENES; CLUSTERS;

D O I：

10.1039/c5nr07784b

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

An exceptionally stable hollow cage containing 20 scandium atoms and 60 carbon atoms has been identified. This Sc20C60 molecular cluster has a T-h point group symmetry and a volleyball-like shape that we refer to below as "Volleyballene". Electronic structure analysis shows that the formation of delocalized pi bonds between Sc atoms and the neighboring pentagonal rings made of carbon atoms is crucial for stabilizing the cage structure. A relatively large HOMO-LUMO gap (similar to 1.4 eV) was found. The results of vibrational frequency analysis and molecular dynamics simulations both demonstrate that this Volleyballene molecule is exceptionally stable.

引用

页码：11441 / 11444

页数：4

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