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Structure of gold atoms on stoichiometric and defective ceria surfaces
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10.1063/1.3009629
/content/aip/journal/jcp/129/19/10.1063/1.3009629
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3009629

Figures

Image of FIG. 1.
FIG. 1.

The total DOS of the stoichiometric surface (top) and that of the reduced surface (bottom), in which the Fermi levels are set at zero. The DOS for the reduced surface is shown spin resolved. Characters of typical peaks are indicated by arrows.

Image of FIG. 2.
FIG. 2.

Top views of different configurations of Au adsorbed on (a) top site, (b) bridge site, (c) hollow-O, and (d) hollow-Ce site. Some Ce and O atoms are labeled.

Image of FIG. 3.
FIG. 3.

(a) The total (top panel) and atom-resolved projected DOS of the Au adsorbed on the top site, the latter of which are rescaled so that the characteristic features can be seen more clearly. The O and Ce atoms (i.e., ) in the PDOS refer to those directly involved in the bonding upon Au adsorption. (b) The three-dimensional contour plot of the spin density [dark areas around atoms (blue areas)] of the system. For clarity, results from the cell are shown.

Image of FIG. 4.
FIG. 4.

(a) The total (top panel) and atom-resolved projected DOSs of the Au adsorbed on the bridge site, the latter of which are rescaled so that characteristic features can be seen more clearly. The Ce and O atoms in the PDOS refer to the reduced Ce (i.e., ) and the O between and the Au atom, respectively: (b) The three-dimensional contour plot of the spin density [dark areas around atoms (i.e., those at )] of the system. For clarity, results from the cell are shown.

Image of FIG. 5.
FIG. 5.

(a) The total (top panel) and atom-resolved projected DOSs of the Au adsorbed near the O vacancy, the latter of which are rescaled so that characteristic features can be seen more clearly. The Ce atom in the PDOS is the reduced Ce: (b) The three-dimensional contour plot of the spin density [dark areas around atoms (i.e., those at a Ce ion)] of the system. For clarity, results from the cell are shown.

Image of FIG. 6.
FIG. 6.

(a) The total DOS of Au adsorbed near the Ce vacancy: (b) The three-dimensional contour plot of the spin density [dark areas around atoms (i.e., those at O and Au ions)] of the system. For best viewing of the spin density, the atomic radii are drawn differently from previous pictures. Note that in addition to the six O atoms adjacent to the Au, the O beneath the Au (not visible) also has net spin.

Tables

Generic image for table
Table I.

Main structural parameters and adsorption energies of Au adsorbed on different sites of the stoichiometric surface. The labeling conventions of Ce atoms and O atom are indicated in Fig. 2. Results from the large cell are written in parentheses.

Generic image for table
Table II.

Au adsorption energies on the stoichiometric surface (denoted as “Stoi”), the surface with an O vacancy (denoted as “O vacancy”), and the surface with a Ce vacancy (denoted as “Ce vacancy”), and vacancy formation energy and the new Au adsorption energies when is also considered. The unit for these energies is in eV. Results from Ref. 9 are written in parentheses.

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/content/aip/journal/jcp/129/19/10.1063/1.3009629
2008-11-21
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Structure of gold atoms on stoichiometric and defective ceria surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/19/10.1063/1.3009629
10.1063/1.3009629
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