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.

Sampling the energy landscape of Pt13 with metadynamics / L. Pavan, C. Di Paola, F. Baletto. - In: THE EUROPEAN PHYSICAL JOURNAL. D, ATOMIC, MOLECULAR AND OPTICAL PHYSICS. - ISSN 1434-6060. - 67:2(2013), pp. 24.1-24.8. [10.1140/epjd/e2012-30560-y]

Sampling the energy landscape of Pt13 with metadynamics

F. Baletto
2013

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.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/865366
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