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Theoretical Study of Alkanedithiolated Gold Clusters
Published online by Cambridge University Press: 31 January 2012
Abstract
A reactive molecular dynamics simulation study on the structure, energetics, and chemistry of alkanethiolated gold cluster is presented. Through very recent reactive molecular dynamics force-fields developed by Järvi et al. [1], chemical reactions of alkanedithiolates and star-like shape gold nanoparticles are studied throughout octanedithiolates and stellated cuboctahedral gold clusters models [2] at room temperature. Structure, energetics, reactants, and some products of the reactions are preliminarily analyzed up to 25 ps. In general, preliminary results of this work are in agreement with those reported in the review by Love et al. [3].
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- MRS Online Proceedings Library (OPL) , Volume 1371: Symposium S1 – Nanostructured Materials and Nanotechnology , 2012 , imrc11-1371-s1-p005
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- Copyright © Materials Research Society 2012