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Description:

Structures of metal nanoparticles in vacuum and on oxide supports were predicted by combining first-principles calculations with the Wulff theorem and its Winterbottom construction. For nanoparticles in vacuum, (111) and (100) facets were exposed for small nanoparticles, and high index facets emerged as the size increased, correlating with facet stability relative to (111). For supported nanoparticles, interface energies reduce the distance from the particle center to the interface compared with vacuum nanoparticles, leading to an expansion of the surface area of the stable interface facet. These results enable realistic morphology prediction of supported nanoparticles within a first-principles Wulff–Winterbottom framework.

Rights:

• Creative Commons BY-NC Attribution-NonCommercial 4.0 International
  

Keyword: Metal nanoparticles, First-principles calculation, Wulff construction, Winterbottom construction, Surface energy

Date published: 2026-07-02

Publisher: Elsevier BV

Journal:

• Chemical Physics Letters (ISSN: 00092614) vol. 897 142957

Funding:

• Japan Science and Technology Agency
• Institute for Molecular Science
• GteXProgram Japan JPMJGX23H0 (AN is supported by GteXProgram Japan Grant Number JPMJGX23H0.)

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://doi.org/10.1016/j.cplett.2026.142957

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Updated at: 2026-07-09 08:30:12 +0900

Published on MDR: 2026-07-08 18:24:57 +0900