# First-principles prediction of supported metal nanoparticle structures based on Wulff–Winterbottom construction

https://mdr.nims.go.jp/datasets/b0b8f284-a34f-47c0-9211-0e097d411983

## File

- [ChemPhysLett_897_142957_2026.pdf](https://mdr.nims.go.jp/filesets/0d36df58-057c-48fa-808c-37c5d7e2f089/download) ([Detail](https://mdr.nims.go.jp/filesets/0d36df58-057c-48fa-808c-37c5d7e2f089.md))

## Id

b0b8f284-a34f-47c0-9211-0e097d411983

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2026-07-07T09:42:21.438811Z

## Updated at

2026-07-08T23:30:12.467740Z

## Published at

2026-07-08T09:24:57.462231Z

## Doi



## First published url

https://doi.org/10.1016/j.cplett.2026.142957

## Date published

2026-07-02

## Recorded date published

2026-10

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: First-principles prediction of supported metal nanoparticle structures based
    on Wulff–Winterbottom construction
  title_type: original
  lang: en

## Description

- 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.
  description_type: abstract
  lang: und

## Creator

- name: Miyu Onishi
  role: author
- name: Ayako Nakata
  role: author
- name: Hiromi Nakai
  role: author

## Contact agent



## Publisher

organization: Elsevier BV

## Managing organization



## Keyword

- subject: Metal nanoparticles
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: Wulff construction
  schema: not_defined
- subject: Winterbottom construction
  schema: not_defined
- subject: Surface energy
  schema: not_defined

## Rights

- identifier: https://creativecommons.org/licenses/by-nc/4.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Chemical Physics Letters
  issn: '00092614'
  volume: '897'
  article_number: '142957'

## Conference



## Related item



## Funding

- funder_name: Japan Science and Technology Agency
- funder_name: Institute for Molecular Science
- identifier: JPMJGX23H0
  funder_name: GteXProgram Japan
  description: AN is supported by GteXProgram Japan Grant Number JPMJGX23H0.

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## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



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## Process for specimen treatment



## Computational method



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## Fileset

- id: 0d36df58-057c-48fa-808c-37c5d7e2f089
  filename: ChemPhysLett_897_142957_2026.pdf
  content_type: application/pdf
  size: 4324540
  md5: 3cc3e675c39fb2745e51e694fb92bfde

## Thumbnail