| 579 |
|
solvent and capping agent (or without capping agent) at |
| 580 |
|
$\langle T\rangle\sim$200K. (D stands for deuterated solvent |
| 581 |
|
or capping agent molecules; ``Avg.'' denotes results that are |
| 582 |
< |
averages of simulations under different applied thermal flux values $(J_z)$. Error |
| 583 |
< |
estimates are indicated in parentheses.)} |
| 582 |
> |
averages of simulations under different applied thermal flux |
| 583 |
> |
values $(J_z)$. Error estimates are indicated in |
| 584 |
> |
parentheses.)} |
| 585 |
|
|
| 586 |
|
\begin{tabular}{llccc} |
| 587 |
|
\hline\hline |
| 866 |
|
shown as in Figure \ref{specAu}. Regardless of the presence of |
| 867 |
|
solvent, the gold surfaces which are covered by butanethiol molecules |
| 868 |
|
exhibit an additional peak observed at a frequency of |
| 869 |
< |
$\sim$170cm$^{-1}$. We attribute this peak to the S-Au bonding |
| 869 |
> |
$\sim$165cm$^{-1}$. We attribute this peak to the S-Au bonding |
| 870 |
|
vibration. This vibration enables efficient thermal coupling of the |
| 871 |
|
surface Au layer to the capping agents. Therefore, in our simulations, |
| 872 |
|
the Au / S interfaces do not appear to be the primary barrier to |
| 877 |
|
\includegraphics[width=\linewidth]{vibration} |
| 878 |
|
\caption{Vibrational power spectra for gold in different solvent |
| 879 |
|
environments. The presence of the butanethiol capping molecules |
| 880 |
< |
adds a vibrational peak at $\sim$170cm$^{-1}$.} |
| 880 |
> |
adds a vibrational peak at $\sim$165cm$^{-1}$. The butanethiol |
| 881 |
> |
spectra exhibit a corresponding peak.} |
| 882 |
|
\label{specAu} |
| 883 |
|
\end{figure} |
| 884 |
|
|
| 885 |
|
Also in this figure, we show the vibrational power spectrum for the |
| 886 |
|
bound butanethiol molecules, which also exhibits the same |
| 887 |
< |
$\sim$170cm$^{-1}$ peak. |
| 887 |
> |
$\sim$165cm$^{-1}$ peak. |
| 888 |
|
|
| 889 |
|
\subsection{Overlap of power spectra} |
| 890 |
|
A comparison of the results obtained from the two different organic |
