| 213 |
|
\hline |
| 214 |
|
\multicolumn{5}{|c|}{\textbf{Self-Interactions}}\\ |
| 215 |
|
\hline |
| 216 |
< |
& r & $\sigma$ & $\epsilon$ & q\\ |
| 216 |
> |
& {\it z} & $\sigma$ & $\epsilon$ & q\\ |
| 217 |
|
\hline |
| 218 |
< |
\textbf{C} & 0.0 & 0.0262 & 3.83 & -0.75 \\ |
| 219 |
< |
\textbf{O} & 1.13 & 0.1591 & 3.12 & -0.85 \\ |
| 220 |
< |
\textbf{M} & 0.6457 & - & - & 1.6 \\ |
| 218 |
> |
\textbf{C} & -0.6457 & 0.0262 & 3.83 & -0.75 \\ |
| 219 |
> |
\textbf{O} & 0.4843 & 0.1591 & 3.12 & -0.85 \\ |
| 220 |
> |
\textbf{M} & 0.0 & - & - & 1.6 \\ |
| 221 |
|
\hline |
| 222 |
|
\end{tabular} |
| 223 |
|
\end{table} |
| 341 |
|
%Table of Diffusion Constants |
| 342 |
|
%Add gold?M |
| 343 |
|
\begin{table}[H] |
| 344 |
< |
\caption{Platinum diffusion constants parallel and perpendicular to the 557 step edge. As the coverage increases, the diffusion constants parallel and perpendicular to the step edge both initially increase and then decrease slightly. There were two approaches of analysis. One looking at the surface atoms that had moved more than a prescribed amount over the run time and the other looking at all surface atoms. Units are \AA\textsuperscript{2}/ns} |
| 344 |
> |
\caption{Platinum and gold diffusion constants parallel and perpendicular to the 557 step edge. As the coverage increases, the diffusion constants parallel and perpendicular to the step edge both initially increase and then decrease slightly. Units are \AA\textsuperscript{2}/ns} |
| 345 |
|
\centering |
| 346 |
< |
\begin{tabular}{| c | ccc | ccc | c |} |
| 346 |
> |
\begin{tabular}{| c | cc | cc | c |} |
| 347 |
|
\hline |
| 348 |
< |
\textbf{System Coverage} & $\mathbf{D}_{\parallel}$ & $\mathbf{D}_{\perp}$ & \textbf{Atoms} & $\mathbf{D}_{\parallel}$ & $\mathbf{D}_{\perp}$ & \textbf{Atoms} & \textbf{Time (ns)}\\ |
| 348 |
> |
\textbf{System Coverage} & $\mathbf{D}_{\parallel}$ & $\mathbf{D}_{\perp}$ & $\mathbf{D}_{\parallel}$ & $\mathbf{D}_{\perp}$ & \textbf{Time (ns)}\\ |
| 349 |
|
\hline |
| 350 |
< |
&\multicolumn{3}{c|}{\textbf{Mobile}}&\multicolumn{3}{c|}{\textbf{Surface Atoms}} & \\ |
| 350 |
> |
&\multicolumn{2}{c|}{\textbf{Platinum}}&\multicolumn{2}{c|}{\textbf{Gold}} & \\ |
| 351 |
|
\hline |
| 352 |
< |
50\% & 3.74 & 0.89 & 497 & 2.05 & 0.49 & 912 & 116 \\ |
| 353 |
< |
50\% & 5.81 & 1.59 & 365 & 2.41 & 0.68 & 912 & 46 \\ |
| 354 |
< |
33\% & 6.73 & 2.47 & 332 & 2.51 & 0.93 & 912 & 46 \\ |
| 355 |
< |
25\% & 5.38 & 2.04 & 361 & 2.18 & 0.84 & 912 & 46 \\ |
| 356 |
< |
5\% & 5.54 & 0.63 & 230 & 1.44 & 0.19 & 912 & 46 \\ |
| 357 |
< |
0\% & 3.53 & 0.61 & 282 & 1.11 & 0.22 & 912 & 56 \\ |
| 358 |
< |
\hline |
| 359 |
< |
50\%-r & 6.91 & 2.00 & 198 & 2.23 & 0.68 & 925 & 25\\ |
| 360 |
< |
0\%-r & 4.73 & 0.27 & 128 & 0.72 & 0.05 & 925 & 43\\ |
| 352 |
> |
50\% & 4.32 $\pm$ 0.02 & 1.185 $\pm$ 0.008 & 1.72 $\pm$ 0.02 & 0.455 $\pm$ 0.006 & 40 \\ |
| 353 |
> |
33\% & 5.18 $\pm$ 0.03 & 1.999 $\pm$ 0.005 & 1.95 $\pm$ 0.02 & 0.337 $\pm$ 0.004 & 40 \\ |
| 354 |
> |
25\% & 5.01 $\pm$ 0.02 & 1.574 $\pm$ 0.004 & 1.26 $\pm$ 0.03 & 0.377 $\pm$ 0.006 & 40 \\ |
| 355 |
> |
5\% & 3.61 $\pm$ 0.02 & 0.355 $\pm$ 0.002 & 1.84 $\pm$ 0.03 & 0.169 $\pm$ 0.004 & 40 \\ |
| 356 |
> |
0\% & 3.27 $\pm$ 0.02 & 0.147 $\pm$ 0.004 & 1.50 $\pm$ 0.02 & 0.194 $\pm$ 0.002 & 40 \\ |
| 357 |
|
\hline |
| 358 |
|
\end{tabular} |
| 359 |
|
\end{table} |
