Metal-polyhydride molecules are compact inside a fullerene cage

被引:14
|
作者
Gagliardi, L [1 ]
机构
[1] Univ Palermo, Dipartimento Chim Fis F Accascina, I-90128 Palermo, Italy
关键词
D O I
10.1021/ct0501856
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Quantum chemical calculations show that metal-hydride molecules are more compact when they are placed inside a fullerene cage than when they are isolated molecules. The metal-hydrogen bond distance in ZrH4 becomes 0.15 angstrom shorter when it is placed inside a C-60 cage. Metal-polyhyd ride molecules with a large number of H atoms such as ScH15 and ZrH16, which are not bound as isolated molecules, are predicted to be bound inside a fullerene cage. It is also shown that two TiH16 clusters are bound inside a bicapped (9,0) carbon nanotube. Possible ways to make metal-hydrides inside C-60 and nanotubes are suggested.
引用
收藏
页码:1172 / 1175
页数:4
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