md2011-09-note_Part_4

md2011-09-note_Part_4 - E XAMPLE OF A R EAX FF FIT From...

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E XAMPLE OF A R EAX FF FIT I From “ Development of a ReaxFF description for gold ’ by Tommi Järvi and co-workers [Eur. Phys. J. B 66, 75–79 (2008)] I Gold is not an obvious target for a ReaxFF potential I The main motivation of the fit was to allow atomistic simulations of a thiol-gold system I A thiol is a organosulfur compound that contains a carbon-bonded sulfhydryl (-C-SH or R-SH) group which are used in many areas of nanotechnology, typically on gold surfaces I Of the possible interactions, only three terms are included U system = U bond + U over + U vdW (10) I These are supposed to be enough to describe a metal I U over is implemented to correct over-coordinations, other terms are self-explanatory A PPLICATION FOR THIOL - GOLD DESCRIPTION I From “ Binding of deposited gold clusters to thiol self-assembled monolayers on Au(111) surfaces ’ by Leila Costelle and co-workers [Appl. Phys. Lett. 98(4) (2011)]
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I For this simplified ReaxFF potential, we get the following equations with fitted parameters I Properties of different structures as given by the potential
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md2011-09-note_Part_4 - E XAMPLE OF A R EAX FF FIT From...

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