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\begin{document} |
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\title{Molecular Dynamics simulations of the surface reconstructions |
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of Pt(557) and Au(557) under exposure to CO} |
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\author{Joseph R. Michalka} |
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\author{Patrick W. McIntyre} |
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\author{J. Daniel Gezelter} |
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\email{gezelter@nd.edu} |
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\affiliation[University of Notre Dame]{251 Nieuwland Science Hall\\ |
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Department of Chemistry and Biochemistry\\ University of Notre |
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Dame\\ Notre Dame, Indiana 46556} |
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\begin{document} |
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%Introduction |
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% Experimental observations |
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%Summary |
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%Title |
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\title{Molecular Dynamics simulations of the surface reconstructions |
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of Pt(557) and Au(557) under exposure to CO} |
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\author{Joseph R. Michalka, Patrick W. McIntyre and J. Daniel |
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Gezelter\footnote{Corresponding author. \ Electronic mail: gezelter@nd.edu} \\ |
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Department of Chemistry and Biochemistry,\\ |
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University of Notre Dame\\ |
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Notre Dame, Indiana 46556} |
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%Date |
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\date{Mar 5, 2013} |
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\begin{doublespace} |
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\begin{abstract} |
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We examine surface reconstructions of Pt and Au(557) under |
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various CO coverages using molecular dynamics in order to |
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performed until the energy difference between subsequent steps |
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was less than $10^{-8}$ Ry. Nonspin-polarized supercell calculations |
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were performed with a 4~x~4~x~4 Monkhorst-Pack {\bf k}-point sampling of the first Brillouin |
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zone.\cite{Monkhorst:1976,PhysRevB.13.5188} The relaxed gold slab was |
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zone.\cite{Monkhorst:1976} The relaxed gold slab was |
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then used in numerous single point calculations with CO at various |
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heights (and angles relative to the surface) to allow fitting of the |
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empirical force field. |
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\multirow{2}{*}{\textbf{Pt-CO}} & \multirow{2}{*}{-1.9} & -1.4 \bibpunct{}{}{,}{n}{}{,} |
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(Ref. \protect\cite{Kelemen:1979}) \\ |
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& & -1.9 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{Yeo}) \\ \hline |
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\textbf{Au-CO} & -0.39 & -0.40 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{TPD_Gold}) \\ |
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\textbf{Au-CO} & -0.39 & -0.40 \bibpunct{}{}{,}{n}{}{,} (Ref. \protect\cite{TPDGold}) \\ |
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\hline |
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\label{tab:co_energies} |
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\section{Acknowledgments} |
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\begin{acknowledgement} |
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Support for this project was provided by the National Science |
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Foundation under grant CHE-0848243 and by the Center for Sustainable |
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Energy at Notre Dame (cSEND). Computational time was provided by the |
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Center for Research Computing (CRC) at the University of Notre Dame. |
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\end{acknowledgement} |
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\newpage |
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