Sampling the energy landscape of Pt13 with metadynamics

Francesca Baletto; Luca Pavan; Cono Di Paola

doi:10.1140/epjd/e2012-30560-y

Sampling the energy landscape of Pt13 with metadynamics

Francesca Baletto, Luca Pavan, Cono Di Paola

Research output: Contribution to journal › Article › peer-review

18 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1-8
Number of pages	8
Journal	European Physical Journal D
Volume	67
Issue number	24
DOIs	https://doi.org/10.1140/epjd/e2012-30560-y
Publication status	Published - 2013

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10.1140/epjd/e2012-30560-y

CPLACES: Clusters of platinum and its alloys for fuel cell applications
Baletto, F. (Primary Investigator)
EPSRC Engineering and Physical Sciences Research Council
1/11/2008 → 2/05/2014
Project: Research

TOFA
Baletto, F. (Keynote/plenary speaker)
28 Sept 2012
Activity: Participating in or organising an event › Participation in conference

Cite this

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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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AU - Di Paola, Cono

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N2 - 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.

AB - 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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JO - European Physical Journal D

JF - European Physical Journal D

IS - 24

ER -

Sampling the energy landscape of Pt13 with metadynamics

Abstract

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Projects

CPLACES: Clusters of platinum and its alloys for fuel cell applications

Activities

TOFA

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