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• W2494213936 abstract "We test the validity of gold–hydrogen analogy in a hydrogen-atom-doped larger gold cluster, namely, Au20, which has attracted considerable interest in recent years because of its unique nature. For this purpose, we carry out density functional theory based calculations to determine the structures of various possible isomers of Au19H cluster by employing GGA and meta-GGA functionals. To obtain the optimized structures of Au19H cluster, several possible initial geometries have been explored. We find that the structure of Au19H cluster is very close to that of tetrahedral Au20 cluster, and the dopant H atom prefers to sit on one of the vertices of the tetrahedron. On the other hand, for the cases of Li, coinage metal (Cu and Ag), and Pt atom doping, the dopant atom has been shown to preferably sit on the surface site of the tetrahedral Au20 cluster. The structure and HOMO–LUMO gap of the Au19H cluster are found to be very close to that of the pure Au20 cluster. Moreover, we observe that the adsorption energies and the extent of activations of CO and O2 molecules on Au19H cluster are similar to those on the Au20 cluster. On the other hand, it has been reported in the literature that in the smaller sized gold clusters the catalytic activity of the clusters is found to be enhanced significantly due to the doping with a hydrogen atom. Hence, it is clear from the present study that the structure and the electronic properties of hydrogen-atom-doped 20-atom gold cluster almost remain the same as that of Au20 cluster, thereby demonstrating the existence of gold–hydrogen analogy in a larger sized gold cluster." @default.
• W2494213936 created "2016-08-23" @default.
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• W2494213936 date "2016-08-16" @default.
• W2494213936 modified "2023-10-02" @default.
• W2494213936 title "Effect of Hydrogen Atom Doping on the Structure and Electronic Properties of 20-Atom Gold Cluster" @default.
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• W2494213936 doi "https://doi.org/10.1021/acs.jpcc.6b04584" @default.
• W2494213936 hasPublicationYear "2016" @default.
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