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Density functional theory study of adsorption on clean and CO precovered Rh(111) surfaces
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10.1063/1.2751155
/content/aip/journal/jcp/127/2/10.1063/1.2751155
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2751155

Figures

Image of FIG. 1.
FIG. 1.

Schematic plot (top and site view) for the adsorbed species without (left column) and with (right column) the presence of CO. The gray and black circles represent carbon and oxygen atoms, and the large (small) white circles represent Rh (H) atoms, respectively. For simplicity, only Rh(111) atoms in topmost layer are shown.

Image of FIG. 2.
FIG. 2.

Energy diagram for adsorbed with and without the presence of CO on Rh(111). The energy references are gas-phase and clean Rh(111) substrate. Excessed H atoms are placed at the energetically most favorable sites on a separate slab.

Image of FIG. 3.
FIG. 3.

Calculated C core-level shift for radicals on clean (middle) and CO-modified (bottom) Rh(111) surface. The dash lines (top) are experimental data from Ref. 14. The energy reference corresponded to atop-site CO on clean Rh(111).

Image of FIG. 4.
FIG. 4.

Variations of work function for the adsorbed on clean and CO precovered Rh(111) surfaces at their energetically most favorable sites. The dashed line corresponds to the work function of the clean Rh(111) surface.

Image of FIG. 5.
FIG. 5.

(Color online) Isosurface of difference of electron densities for adsorbed (fcc-hollow site) on clean and CO precovered Rh(111) surfaces. The yellow and blue colors indicate electron depletion and accumulation, respectively.

Image of FIG. 6.
FIG. 6.

Density of states projected on the H , C , and Rh orbitals for adsorbed on clean and CO precovered Rh(111) surfaces. The energy reference is Fermi energy, indicated by the vertical dashed-dotted line.

Tables

Generic image for table
Table I.

Binding energies (in eV) for CO and radicals on Rh(111) surfaces calculated by PW91 (RPBE in parenthesis) within cell. NS means a site which is not stable. The most stable sites are indicated by bold font.

Generic image for table
Table II.

Main structural parameters (distance in Å and angle in deg) for radicals on clean and CO precovered Rh(111) surface within cell. The arabic number in subscript indicates the number of bond with same bond length.

Generic image for table
Table III.

Binding energies (in eV) for and lateral interactions on CO precovered Rh(111) surface calculated within PW91 (PRBE in parenthesis) with cell. NS means a site which is not stable. The most stable sites are indicated by bold font.

Generic image for table
Table IV.

Binding energies, lateral interaction , and core-level shift (in eV) for adsorbed on clean and CO precovered Rh(111) surface within cells. The value in the parentheses responds to the results calculated within cell.

Generic image for table
Table V.

surface core-level shift and variations of work function (in eV) for CO molecule and radical on Rh(111) surface within cell. All shifts are relative to the in the atop CO on Rh(111) calculated in cell.

Generic image for table
Table VI.

Calculated and available experimental vibrational frequencies (in ) of species on Rh(111) within cell. For and , calculated is for asymmetric stretching mode; and for CH, for C–H stretching mode.

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/content/aip/journal/jcp/127/2/10.1063/1.2751155
2007-07-12
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory study of CHx(x=1–3) adsorption on clean and CO precovered Rh(111) surfaces
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/2/10.1063/1.2751155
10.1063/1.2751155
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