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Gas binding to , , and nanoclusters in the context of catalytic oxidation and reduction reactions
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10.1063/1.2993252
/content/aip/journal/jcp/129/16/10.1063/1.2993252
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/16/10.1063/1.2993252

Figures

Image of FIG. 1.
FIG. 1.

Structures and relative energies of conformers of .

Image of FIG. 2.
FIG. 2.

Binding sites and electrostatic potential on the disordered cluster.

Image of FIG. 3.
FIG. 3.

HOMO and LUMO of the cubocatahedral structure of .

Image of FIG. 4.
FIG. 4.

transition state, binding to three surface Au atoms.

Image of FIG. 5.
FIG. 5.

Geometries of binding to as well as the splitting transition state and final product.

Image of FIG. 6.
FIG. 6.

Spin densities of the cuboctahedral (F) and disordered (A) clusters.

Image of FIG. 7.
FIG. 7.

Geometries of and clusters. Gold and palladium nonbinding sites are colored yellow and blue, respectively, and binding sites are colored orange and purple, respectively.

Image of FIG. 8.
FIG. 8.

Geometries of , , and binding to Pd containing Au clusters.

Image of FIG. 9.
FIG. 9.

Spin density of the complex.

Image of FIG. 10.
FIG. 10.

Spin density of cluster.

Tables

Generic image for table
Table I.

Binding energy ranges of various species to .

Generic image for table
Table II.

Change in binding energy (in ) for several molecular pairs.

Generic image for table
Table III.

Binding energies (in ) of species to clusters calculated with the BLYP/DNP-DEC/MOMI method.

Generic image for table
Table IV.

Binding energies (in ) of different species to clusters calculated with BLYP/DNP-RAE/FOFI.

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/content/aip/journal/jcp/129/16/10.1063/1.2993252
2008-10-30
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Gas binding to Au13, Au12Pd, and Au11Pd2 nanoclusters in the context of catalytic oxidation and reduction reactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/16/10.1063/1.2993252
10.1063/1.2993252
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