# Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First            Principles Calculation

https://mdr.nims.go.jp/datasets/983db15e-1c2a-4c14-a5d8-eec99ee10673

## Files

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## Id

983db15e-1c2a-4c14-a5d8-eec99ee10673

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-11-26T08:42:35.953434Z

## Updated at

2024-12-10T07:54:11.000215Z

## Published at

2024-12-10T07:54:12.328521Z

## Doi



## First published url

https://doi.org/10.2477/jccj.2024-0023

## Date published

2024-10-17

## Recorded date published

2024

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: Structure Prediction of Metal Nanoparticles Using Wulff Theorem and First            Principles
    Calculation
  title_type: original
  lang: en
- title: Wulffの定理と第一原理計算を用いた金属クラスターの構造予測
  title_type: alternative
  lang: ja

## Description

- description: Metal nanoparticles are useful as catalysts having specific reactivity
    owing to highly reactive site and strong size dependency. Structural information
    of metal nanoparticles is essential for interpretation and prediction of their
    reactivity. Wulff theorem predicts the equilibrium structures of crystals by using
    the surface energies of plane indices such as (111), (110), and (100). In this
    study, we evaluated the surface energies of well-defined Rh surfaces by the first
    principles calculations, followed by systematically constructing various sizes
    of Rh nanoparticles based on the Wulff theorem. For small nanoparticles with radii
    of 2 nm or less, only the (111) and (100) planes were present. On the other hand,
    high index surfaces appeared at large nanoparticles, of which the radii were more
    than 2.5 nm.
  description_type: abstract
  lang: und

## Creator

- name: Miyu ONISHI
  role: author
- name: Shota OHNO
  role: author
- name: Ayako NAKATA
  role: author
  orcid: https://orcid.org/0000-0002-3311-6283
- name: Hiromi NAKAI
  role: author

## Contact agent



## Publisher

organization: Society of Computer Chemistry Japan

## Managing organization



## Keyword

- subject: Metal nanoparticle
  schema: not_defined
- subject: Wulff construction
  schema: not_defined
- subject: First-principles calculation
  schema: not_defined
- subject: Surface energy
  schema: not_defined
- subject: Plane index
  schema: not_defined

## Rights

- description: Copyright 2024 Society of Computer Chemistry, Japan
  identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Journal of Computer Chemistry, Japan
  issn: '13471767'
  volume: '23'
  issue: '3'
  start_page: 59
  end_page: 61
  article_number: 2024-0023

## Conference



## Related item



## Funding



## Instrument



## Instrument operator



## Instrument managing organization



## Measurement method



## Specimen



## Chemical composition



## Structure for specimen



## Structural feature for specimen



## Specific property for specimen



## Process for specimen treatment



## Computational method



## Energy level/transition state



## Software



## Custom property



## Fileset

- id: 13f3e416-f51c-4cd7-aaaa-a7de4e86c690
  filename: 23_2024-0023.pdf
  content_type: application/pdf
  size: 1223515
  md5: f3f8581eb14f6e840c4f7bf9fa8defd6

## Thumbnail

fileset_id: 13f3e416-f51c-4cd7-aaaa-a7de4e86c690
filename: 23_2024-0023.pdf