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On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of
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10.1063/1.3216102
/content/aip/journal/jcp/131/9/10.1063/1.3216102
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/9/10.1063/1.3216102

Figures

Image of FIG. 1.
FIG. 1.

(a) Top and (b) side views of the unit cell for the slab model used in all calculations. Note that the vacuum width between repeated slabs used in the calculations is thicker than it appears in the figure.

Image of FIG. 2.
FIG. 2.

Effect of lattice parameter and value on the oxidation state of Au atom adsorbed on the top site of . Reported on the vertical axis are the Bader charges for adsorbed Au; note that a fully oxidized Au atom is characterized by a Bader charge of roughly . As specified in the text, the calculations were started from geometries calculated for the neutral and oxidized Au adatom. Top, middle, and bottom panels report results for , 3, and 5 eV, respectively. Circles denote the ground state whereas horizontal lines denote an excited configuration at an energy from the ground state given in parentheses. The vertical dashed lines indicate the experimental and calculated (within the corresponding method) value of the lattice parameter.

Image of FIG. 3.
FIG. 3.

Electronic DOS projected on the Au and Au orbitals for the two different solutions obtained with and , corresponding to (a) oxidized Au and reduced Ce cation and (b) neutral gold and unreduced . Positive and negative values of the DOS correspond to spin up and spin down components, respectively.

Tables

Generic image for table
Table I.

Adsorption energy ( in eV), Bader charge of Au ( in a.u.), and magnetic moments on Au and Ce ( and in ) for the interaction of atomic Au with the O top site of the regular surface as predicted from single-point calculations at the geometry reported in Ref. 31. (the lattice parameter , the Au–O bond length , and the Ce–O bond distance in the unrelaxed layers equals 2.34 Å), which is favorable for the neutral gold atom and unreduced ceria. The notations and L5 specify and calculations, respectively.

Generic image for table
Table II.

Adsorption energy ( in eV), Bader charge of Au ( in a.u.), and magnetic moments on Au and Ce ( and in ) for the interaction of atomic Au with the O top site of the regular surface as predicted from single-point calculations at the geometry reported in Ref. 30 [the lattice parameter , the Au–O bond length , and the Ce–O bond distance in the unrelaxed layers equals 2.37 Å], which is favorable for oxidation of the gold atom. The notations and L5 specify and calculations, respectively.

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/content/aip/journal/jcp/131/9/10.1063/1.3216102
2009-09-03
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/131/9/10.1063/1.3216102
10.1063/1.3216102
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