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CO adsorption on pure and binary-alloy gold clusters: A quantum chemical study
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10.1063/1.2375094
/content/aip/journal/jcp/125/19/10.1063/1.2375094
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2375094

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Ground state configurations of CO adsorbed on pure and Au-alloy dimers of Ag, Cu, Pd, and Pt. In all the figures in this paper out-of-plane atoms are indicated by an arrow (↑). All the geometries without an ↑ on any atom are planar geometries.

Image of FIG. 2.
FIG. 2.

(Color online) Ground state configurations of CO adsorbed on pure and Au-alloy trimers of Ag, Cu, and Pd.

Image of FIG. 3.
FIG. 3.

(Color online) Ground state configurations of CO adsorbed on pure and Au-alloy trimers of Pd and Pt.

Image of FIG. 4.
FIG. 4.

Linear correlation between the CO BE and and calculated at standard conditions over the entire range of clusters.

Image of FIG. 5.
FIG. 5.

Linear correlation between increase in the C–O bond length upon adsorption and shift in the stretching frequency (data for both dimers and trimers).

Image of FIG. 6.
FIG. 6.

Linear correlation between elongation of the C–O bond upon adsorption and CO BE (data for both dimers and trimers). The correlation is much better if data for , , and (twofold/threefold binding) are excluded.

Image of FIG. 7.
FIG. 7.

Correlation between the CO BE and the cluster-carbon distance in the cluster-CO complex.

Tables

Generic image for table
Table I.

A comparison of calculated and experimental ionization potential (IP) values (eV).

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Table II.

Calculated data for adsorption of CO on pure and Au-alloy dimers.

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Table III.

Calculated data for adsorption of CO on pure and Au-alloy trimers.

Generic image for table
Table IV.

NBO charge analysis for adsorption of CO on pure and Au-alloy dimers and trimers. The atom numbers correspond to Figs. 1–3.

Generic image for table
Table V.

Mülliken spin density analysis for adsorption of CO on pure and Au-alloy dimers and trimers. The atom numbers correspond to Figs. 1–3. Only cluster-CO complexes containing unpaired electrons are included.

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/content/aip/journal/jcp/125/19/10.1063/1.2375094
2006-11-16
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: CO adsorption on pure and binary-alloy gold clusters: A quantum chemical study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/125/19/10.1063/1.2375094
10.1063/1.2375094
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