# Theoretical search for characteristic atoms in supported gold nanoparticles: a large-scale DFT study

https://mdr.nims.go.jp/datasets/a9731622-528b-47bb-9b51-a968114aa3c7

## File

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## Id

a9731622-528b-47bb-9b51-a968114aa3c7

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2024-08-27T08:17:17.793871Z

## Updated at

2024-08-30T23:30:29.180743Z

## Published at

2024-08-30T23:30:29.306171Z

## Doi



## First published url

https://doi.org/10.1039/d4cp01094a

## Date published

2024-06-21

## Recorded date published

2024-7-31

## Resource type

journal_article

## Manuscript type

vor

## Collection



## Title

- title: 'Theoretical search for characteristic atoms in supported gold nanoparticles:
    a large-scale DFT study'
  title_type: original
  lang: en

## Description

- description: The size and site dependences of atomic and electronic structures in
    isolated and supported gold nanoparticles have been investigated using large-scale
    density functional theory (DFT) calculations using multi-site support functions.
    The effects of the substrate on nanoparticles with diameters of 2 nm and several
    different shapes have been examined. First, isolated gold nanoparticles with diameters
    of 0.6 nm (13 atoms) to 4.5 nm (2057 atoms), which have comparable sizes to nanoparticles
    used in experiments, were considered. To analyse huge amounts of data obtained
    from large-scale DFT calculations, we performed principal component analysis (PCA),
    which helps systematically and efficiently clarify the electronic structures of
    large nanoparticles. The PCA results reveal the site dependence of the electronic
    structures. Notably, the atoms in the surface and subsurface have different electronic
    structures to those located in the inner layers, especially at the vertexes of
    the particles. The convergence of local electronic structures with respect to
    the particle size has also been demonstrated. For supported nanoparticles, PCA
    helps indicate which atoms are affected, and how much, by the substrate. The correlation
    between the PCA results and site dependence of reaction activity is also discussed
    herein.
  description_type: abstract
  lang: und

## Creator

- name: Shengzhou Li
  role: author
  orcid: https://orcid.org/0000-0001-6973-3825
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Tsuyoshi Miyazaki
  role: author
  orcid: https://orcid.org/0000-0003-3534-4404
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26
- name: Ayako Nakata
  role: author
  orcid: https://orcid.org/0000-0002-3311-6283
  organization: National Institute for Materials Science
  ror: https://ror.org/026v1ze26

## Contact agent



## Publisher

organization: Royal Society of Chemistry (RSC)

## Managing organization



## Keyword

- subject: Large-scale DFT
  schema: not_defined
- subject: gold nanoparticle
  schema: not_defined
- subject: supported nanoparticle
  schema: not_defined
- subject: statistic analysis
  schema: not_defined
- subject: density of states
  schema: not_defined
- subject: principal component analysis
  schema: not_defined
- subject: first-principles calculation
  schema: not_defined

## Rights

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

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal

- title: Physical Chemistry Chemical Physics
  issn: '14639076'
  volume: '26'
  issue: '30'
  start_page: 20251
  end_page: 20260

## Conference



## Related item



## Funding

- identifier: JP18H01143
  funder_name: Japan Society for the Promotion of Science
- identifier: JP20H05878
  funder_name: Japan Society for the Promotion of Science
- identifier: JP20H05883
  funder_name: Japan Society for the Promotion of Science
- identifier: JPMJPR20T4
  funder_name: Precursory Research for Embryonic Science and Technology
- identifier: JPMXP1020230325
  funder_name: Ministry of Education, Culture, Sports, Science and Technology

## 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



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## Custom property



## Fileset

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  size: 4836802
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- id: 7ecd998b-4604-47c4-b2f2-028d6074263f
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## Thumbnail

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filename: 出版版：2024_PhysChemChemPhys_26_20251.pdf