Abstract
Several models of small metal clusters Agn and Cun (n<5) within the fullerene molecule C60 were constructed to estimate their possible stability and properties. With ab initio SCF MOLCAO method the bare metal clusters Agn, Cun and the structures C60-Mn with n=1,2,4 were calculated. Comparison of binding energies of the clusters shows that monoatomic C60-M are stable both for silver and copper, while in the case of di- and four-atomic C60-Mn the structures with copper atoms are much more favorable than those with silver. An embedding of metal clusters into C60 molecules is accompanied by its little distortion, but large distortion of the clusters does not correspond to stable structures. Stable structures reveal the effect of charge transfer from the fullerene cage to metal atoms resulting in positive charge for metal clusters. The models C60-Cu2 and C60-Cu4 with tetrahedron Cu4 are proposed for search as possible candidates in experimental metal-fullerene systems.
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Gurin, V.S. (2004). Small Metal Clusters: AB Initio Calculated Bare Clusters and Models Within Fullerene Cages. In: Buzaneva, E., Scharff, P. (eds) Frontiers of Multifunctional Integrated Nanosystems. NATO Science Series II: Mathematics, Physics and Chemistry, vol 152. Springer, Dordrecht. https://doi.org/10.1007/1-4020-2173-9_5
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DOI: https://doi.org/10.1007/1-4020-2173-9_5
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