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Energy landscape of Au13: a global view of structure transformation

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Abstract

It has long been a challenge in physics and chemistry to acquire a global picture of the energy landscape of a specific material, as well as the kinetic transformation process between configurations of interest. Here we have presented a comprehensive approach to deal with the structure transformation problem, along with the illustration of the energy landscape, as exemplified with the case of Au13. A configuration space based on interatomic distances was proposed and demonstrated to have a strong correlation between structure and energy, with application in structure analysis to screen for trial transition pathways. As several representative configurations and their transition pathways ascertained and by projecting on a plane, a visual two-dimensional contour map was sketched revealing the unique energy landscape of Au13. It shows that the 2D and 3D clusters form two funnels in the high-dimensional configuration space, with a transition pathway with a 0.976 eV barrier bridging them.

Graphical abstract: Energy landscape of Au13: a global view of structure transformation

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Article information


Submitted
29 Nov 2019
Accepted
27 Jan 2020
First published
27 Jan 2020

Phys. Chem. Chem. Phys., 2020, Advance Article
Article type
Paper

Energy landscape of Au13: a global view of structure transformation

X. Li, S. Xu, X. Yang and Y. Zhao, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP06463J

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