Abstract
The potential energy surface of a metallic nanoparticle formed by 13 atoms of platinum is efficiently explored using metadynamics in combination with empirical potential molecular dynamics. The scenario obtained is wider and more complex of what was previously reported: more than thirty independent energy basins are found, corresponding to different local minima of Pt. It is demonstrated that in almost all the cases these motifs are local minima even at ab-initio level, hence proving the effectiveness of the method to sample the energy landscape. A classification of the minima in structural families is proposed, and a discussion regarding the shape and the connections between energy basins is reported.
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ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.
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Pavan, L., Di Paola, C. & Baletto, F. Sampling the energy landscape of Pt13 with metadynamics. Eur. Phys. J. D 67, 24 (2013). https://doi.org/10.1140/epjd/e2012-30560-y
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DOI: https://doi.org/10.1140/epjd/e2012-30560-y