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Sampling the energy landscape of Pt13 with metadynamics

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)1-8
Number of pages8
JournalEuropean Physical Journal D
Volume67
Issue number24
DOIs
Published2013

Bibliographical note

Editors and publishers of the European Physical Journals have commissioned a science writer to promote the findings of the above publication in EPJ D(120560) in order to communicate these results to a wide scientific audience on the EPJ portal and through science news broker services AlphaGalileo and EurekAlert!

King's Authors

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 Pt13. 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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