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8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

8th Liquid Matter Conference September 6-10, 2011 Wien, Austria ...

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Tue 611:23-14:00P9.63Transition mechanism of melting and freezing of goldnanoclustersAndreas Singraber 1 and Christoph Dellago 11 Computergestützte Materialphysik, Universität <strong>Wien</strong>, <strong>10</strong>90, <strong>Wien</strong>, <strong>Austria</strong>We present a computer simulation study of the phase transition from liquid to icosahedral (Ih)and truncated decahedral (Dh) structures of gold nanoclusters. A committor analysis of pathwaysharvested with transition path sampling is used to identify critical nuclei and elucidate the transitionmechanism. In particular, we investigate how the shape and the size of the critical nucleus dependson the cluster size in the range from tens to thousands of atoms.63

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