Nicola Gaston discusses gallium nanoclusters

A recording of Principal Investigator, Nicola Gaston, discussing her group's work at the ACS 2013 Spring Meeting, has appeared online.

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Gallium is a fascinating element, sometimes referred to as a molecular metal due to its unusual structure, more like that of the solid halogens than a typical metal structure. Small clusters of gallium, at sizes of tens of atoms, have been observed experimentally to superheat -- that is, to melt at temperatures higher than the melting temperature of the bulk.We have performed first-principles molecular dynamic simulations of the melting of gallium clusters of a range of sizes, implementing a parallel tempering algorithm to speed up convergence and the exploration of configurational space. We will present the results of our simulations in comparison to the experimental melting data. We will discuss the role of electronic structure in determining the melting behaviour, and the extreme size-sensitivity of the melting temperature. We will also present results for the smallest sized clusters to address the question: what is the smallest size of cluster for which a melting-like transition can still be observed?

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Chemical Sciences

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