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Coating of a layer of Au on Al13: The findings of icosahedral Al@ Al12 Au 20 - And Al12 Au 20 2- fullerenes using ab initio pseudopotential calculations
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Volume: 79
Issue: 8
We report results of ab initio pseudopotential calculations on the nanocoating of gold on an icosahedral Al13 cluster and the findings of icosahedrally symmetric endohedral Al@ Al12 Au 20 - and empty cage Al12 Au 20 2- compound fullerenes formed of metal atoms. Twelve Al atoms cap the pentagonal faces of a dodecahedral Au20 cage in which each Au atom has three Al atoms and three Au atoms as nearest neighbors. Mixing of Al13 and Au20 magic clusters leads to a large heat of formation of 0.55 eV/atom and high stability of the Al@ Al12 Au20 compound fullerene. The binding energies of Al12 Au20 and Al@ Al12 Au20 are 3.017 and 3.007 eV/atom, respectively, which are much larger than 2.457 eV/atom for Au32 fullerene, leading to the possibility of their high abundance. {\textcopyright} 2009 The American Physical Society.
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