Metal-polyhydride molecules are compact inside a fullerene cage

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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 metalhydrogen bond distance in ZrH4 becomes 0.15 Å shorter when it is placed inside a C60 cage. Metal-polyhydride molecules with a large number of H atoms such as ScH 15 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 C60 and nanotubes are suggested.

Original languageEnglish (US)
Pages (from-to)1172-1175
Number of pages4
JournalJournal of Chemical Theory and Computation
Issue number6
StatePublished - 2005


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