Abstract
Structure and chemical reactivity of the bimetallic Au19Pt cluster has been investigated within the framework of the relativistic density functional theory. It is observed that all isomers of the tetrahedral Au19Pt cluster are energetically more stable as compared to pure Au20 as well as cage-like isomers of the Au19Pt cluster. The high stability of the bimetallic Au19Pt cluster can be attributed to the strong interaction of the Au and Pt atoms, which is caused by the hybridization of s- and d-orbitals of guest Pt and the host Au atoms in the energy span of 5 eV below the HOMO level. To explore the chemical reactivity of the isomers of the bimetallic Au19Pt cluster, we investigate the adsorption behavior of a CO molecule on various nonequivalent sites of these isomers. We calculate CO adsorption energy, C–O bond length, and bond stretching frequency for all the possible cluster–CO complexes. We find that a CO molecule is preferably adsorbed on Pt sites when both the Au and Pt sites are exposed for adsorpt...
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