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- W2333788353 abstract "An extensive study of the adsorption of small Ptn (n = 1–8) and bimetallic Pt2Aum (m = 1–5) clusters on the partially reduced rutile (110) TiO2 surface has been performed via total energy pseudopotential calculations based on density functional theory. Structures, energetics, and electronic properties of adsorbed Ptn and Pt2Aum clusters have been determined. The surface oxygen vacancy site has been found to be the nucleation center for the growth of Pt clusters. These small Pt clusters strongly interact with the partially reduced surface and prefer to form planar structures for n = 1–6 since the cluster–substrate interaction governs the cluster growth at low Pt coverage. We found a planar-to-three-dimensional structural transition at n = 7 for the formation of Ptn clusters on the reduced TiO2 surface. GGA+U calculations have also been performed to get a reasonable description of the reduced oxide surface. We observed significant band gap narrowing upon surface–Ptn cluster interaction which leads to the formation of gap localized Pt states. In the case of bimetallic Pt–Au clusters, Aum clusters have been grown on the Pt2–TiO2 surface. The previously adsorbed Pt dimer at the vacancy site of the reduced surface acts as a clustering center for Au atoms. The presence of the Pt dimer remarkably enhances the binding energy and limits the migration of Au atoms on the titania surface. The charge state of both individual atoms and clusters has been obtained from the Bader charge analysis, and it has been found that charge transfer among the Pt atoms of Ptn clusters and the metal oxide surface is stronger compared to that of Au clusters and the Pt2–TiO2 system." @default.
- W2333788353 created "2016-06-24" @default.
- W2333788353 creator A5017637028 @default.
- W2333788353 creator A5077115049 @default.
- W2333788353 date "2012-02-24" @default.
- W2333788353 modified "2023-10-02" @default.
- W2333788353 title "Adsorption of Pt and Bimetallic PtAu Clusters on the Partially Reduced Rutile (110) TiO<sub>2</sub> Surface: A First-Principles Study" @default.
- W2333788353 cites W1526513882 @default.
- W2333788353 cites W161208503 @default.
- W2333788353 cites W1967666119 @default.
- W2333788353 cites W1967852160 @default.
- W2333788353 cites W1970127494 @default.
- W2333788353 cites W1971448201 @default.
- W2333788353 cites W1973647441 @default.
- W2333788353 cites W1977632195 @default.
- W2333788353 cites W1978637528 @default.
- W2333788353 cites W1979464887 @default.
- W2333788353 cites W1979544533 @default.
- W2333788353 cites W1980285708 @default.
- W2333788353 cites W1982688266 @default.
- W2333788353 cites W1986252415 @default.
- W2333788353 cites W1986731219 @default.
- W2333788353 cites W1986844278 @default.
- W2333788353 cites W1988324169 @default.
- W2333788353 cites W1988962416 @default.
- W2333788353 cites W1989361813 @default.
- W2333788353 cites W1991613836 @default.
- W2333788353 cites W1993925759 @default.
- W2333788353 cites W1994362310 @default.
- W2333788353 cites W1996050743 @default.
- W2333788353 cites W2004719550 @default.
- W2333788353 cites W2005516266 @default.
- W2333788353 cites W2011383108 @default.
- W2333788353 cites W2011595710 @default.
- W2333788353 cites W2015791740 @default.
- W2333788353 cites W2015897065 @default.
- W2333788353 cites W2016722583 @default.
- W2333788353 cites W2019570081 @default.
- W2333788353 cites W2019980357 @default.
- W2333788353 cites W2022085321 @default.
- W2333788353 cites W2022190942 @default.
- W2333788353 cites W2025952360 @default.
- W2333788353 cites W2030976617 @default.
- W2333788353 cites W2035548551 @default.
- W2333788353 cites W2036113194 @default.
- W2333788353 cites W2038782573 @default.
- W2333788353 cites W2040535125 @default.
- W2333788353 cites W2040826791 @default.
- W2333788353 cites W2041276677 @default.
- W2333788353 cites W2047313733 @default.
- W2333788353 cites W2050231757 @default.
- W2333788353 cites W2050234534 @default.
- W2333788353 cites W2050399538 @default.
- W2333788353 cites W2054591468 @default.
- W2333788353 cites W2057325540 @default.
- W2333788353 cites W2059284424 @default.
- W2333788353 cites W2062387493 @default.
- W2333788353 cites W2063341142 @default.
- W2333788353 cites W2064071593 @default.
- W2333788353 cites W2064807075 @default.
- W2333788353 cites W2078116564 @default.
- W2333788353 cites W2079105963 @default.
- W2333788353 cites W2079954304 @default.
- W2333788353 cites W2083222334 @default.
- W2333788353 cites W2083972080 @default.
- W2333788353 cites W2086098660 @default.
- W2333788353 cites W2086893423 @default.
- W2333788353 cites W2091974340 @default.
- W2333788353 cites W2094504822 @default.
- W2333788353 cites W2094817259 @default.
- W2333788353 cites W2098432400 @default.
- W2333788353 cites W2119607070 @default.
- W2333788353 cites W2122075752 @default.
- W2333788353 cites W2145413612 @default.
- W2333788353 cites W2155294299 @default.
- W2333788353 cites W2230728100 @default.
- W2333788353 cites W2312846637 @default.
- W2333788353 cites W2323589355 @default.
- W2333788353 cites W24540523 @default.
- W2333788353 cites W260476061 @default.
- W2333788353 cites W2950327545 @default.
- W2333788353 cites W3206606417 @default.
- W2333788353 doi "https://doi.org/10.1021/jp2109253" @default.
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