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Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage

Published in Journal of Chemical Theory and Computation. 2005, vol. 1, no. 6, p. 1172-1175
Abstract 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 Å shorter when it is placed inside a C60 cage. Metal−polyhydride 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 C60 and nanotubes are suggested.
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Research group Groupe Gagliardi
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GAGLIARDI, Laura. Metal-Polyhydride Molecules Are Compact Inside a Fullerene Cage. In: Journal of Chemical Theory and Computation, 2005, vol. 1, n° 6, p. 1172-1175. https://archive-ouverte.unige.ch/unige:3308

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Deposited on : 2009-09-21

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