| 82 |
|
Industrial catalysts usually consist of small particles exposing |
| 83 |
|
different atomic terminations that exhibit a high concentration of |
| 84 |
|
step, kink sites, and vacancies at the edges of the facets. These |
| 85 |
< |
sites are thought to be the locations catalytic |
| 85 |
> |
sites are thought to be the locations of catalytic |
| 86 |
|
activity.\cite{ISI:000083038000001,ISI:000083924800001} There is now |
| 87 |
|
significant evidence to demonstrate that solid surfaces are often |
| 88 |
|
structurally, compositionally, and chemically {\it modified} by |
| 196 |
|
manner. We used a model first proposed by Karplus and Straub to study |
| 197 |
|
the photodissociation of CO from myoglobin.\cite{Straub} The Straub and |
| 198 |
|
Karplus model is a rigid three site model which places a massless M |
| 199 |
< |
site WHERE? GEOMETRY NEEDED. The effective dipole moment is still |
| 200 |
< |
small (WHAT VALUE) while the linear quadrupole (WHAT VALUE) is close |
| 201 |
< |
to the quantum mechanical predicition (WHAT VALUE). |
| 199 |
> |
site at the center of mass along the CO bond. The geometry along with the interaction |
| 200 |
> |
parameters are reproduced in Table 1. The effective dipole moment is still |
| 201 |
> |
small (0.35 D) while the linear quadrupole (-2.40 D~\AA) is close |
| 202 |
> |
to the experimental (-2.63 D~\AA\cite{}) and quantum mechanical predictions (WHAT VALUE, Coriana et al?). |
| 203 |
|
%CO Table |
| 204 |
|
\begin{table}[H] |
| 205 |
< |
\caption{$\sigma$, $\epsilon$ and charges for CO self-interactions\cite{}. Distances are in \AA~, energies are in kcal/mol, and charges are in $e$.} |
| 205 |
> |
\caption{Positions, $\sigma$, $\epsilon$ and charges for CO geometry and self-interactions\cite{}. Distances are in \AA~, energies are in kcal/mol, and charges are in $e$.} |
| 206 |
|
\centering |
| 207 |
< |
\begin{tabular}{| c | ccc |} |
| 207 |
< |
\hline |
| 208 |
< |
\multicolumn{4}{|c|}{\textbf{Self-Interactions}}\\ |
| 207 |
> |
\begin{tabular}{| c | c | ccc |} |
| 208 |
|
\hline |
| 209 |
< |
& $\sigma$ & $\epsilon$ & q\\ |
| 209 |
> |
\multicolumn{5}{|c|}{\textbf{Self-Interactions}}\\ |
| 210 |
|
\hline |
| 211 |
< |
\textbf{C} & 0.0262 & 3.83 & -0.75 \\ |
| 213 |
< |
\textbf{O} & 0.1591 & 3.12 & -0.85 \\ |
| 214 |
< |
\textbf{M} & - & - & 1.6 \\ |
| 211 |
> |
& r & $\sigma$ & $\epsilon$ & q\\ |
| 212 |
|
\hline |
| 213 |
+ |
\textbf{C} & 0.0 & 0.0262 & 3.83 & -0.75 \\ |
| 214 |
+ |
\textbf{O} & 1.13 & 0.1591 & 3.12 & -0.85 \\ |
| 215 |
+ |
\textbf{M} & 0.6457 & - & - & 1.6 \\ |
| 216 |
+ |
\hline |
| 217 |
|
\end{tabular} |
| 218 |
|
\end{table} |
| 219 |
|
|
