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|
| 145 |
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One of EAM's strengths is its sensitivity to small changes in |
| 146 |
|
structure which is due to the inclusion of second and third nearest |
| 147 |
< |
neighbor interactions during parameterization.\cite{a} |
| 147 |
> |
neighbor interactions during parameterization.\cite{Voter:1995fk} |
| 148 |
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|
| 149 |
|
In this work, we have employed the embedded atom method (EAM) to |
| 150 |
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describe the \ce{Pt} and \ce{Pd} electron densities, embedding |
| 335 |
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representative grid decomposition is shown in fig. \ref{fig:grid}. |
| 336 |
|
|
| 337 |
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\begin{figure} |
| 338 |
< |
\includegraphics[width=\linewidth]{../figures/Grid/Grid.pdf} |
| 338 |
> |
\includegraphics[width=\linewidth]{../figures/Grid/ColoredGrid2.pdf} |
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\caption{Analysis of the surface alloy to find surface domain sizes |
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was carried out by mapping the surface composition (left) onto |
| 341 |
|
1\AA\ grids (center). Contiguous domains were identified (right), |
| 369 |
|
|
| 370 |
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\begin{figure} |
| 371 |
|
\includegraphics[width=\linewidth]{../figures/SystemFigures/pinkGray.pdf} |
| 372 |
< |
\caption{Snapshots of some of the simulated systems shown |
| 373 |
< |
highlighting the (557) step edges (top) along with a diagonal view |
| 374 |
< |
(bottom). System (a) is the pure \ce{Pd}(557) $\sim$40~ns after |
| 375 |
< |
being dosed with 0.5~ML of \ce{CO}. Systems (b) and (c) are the |
| 376 |
< |
surface alloy $\sim$110~ns after being dosed with 0 and 0.5~ML of |
| 377 |
< |
\ce{CO}, respectively. \ce{Pt} atoms are shown in gray, \ce{Pd} |
| 378 |
< |
in pink, while the adsorbed \ce{CO} molecules are shown in silver |
| 379 |
< |
/ red.} |
| 372 |
> |
\caption{Snapshots of some of the simulated systems highlighting the |
| 373 |
> |
(557) step edges (top) along with a diagonal view (bottom). System |
| 374 |
> |
(a) is the pure \ce{Pd} (557) $\sim$40~ns after being dosed with |
| 375 |
> |
0.5~ML of \ce{CO}. System (b) is the bare surface alloy after |
| 376 |
> |
$\sim$110~ns at 850~K, while (c) is the surface alloy $\sim$110~ns |
| 377 |
> |
after exposure to 0.5~ML of \ce{CO}. \ce{Pt} atoms are shown in gray, |
| 378 |
> |
\ce{Pd} in pink, while the adsorbed \ce{CO} molecules are shown in |
| 379 |
> |
silver / red.} |
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\label{fig:systems} |
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\end{figure} |
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|
