Energetical effects of the edges and vertices of face-centered-cubic Pd and Au nanoparticles: A density functional theory study

Ishii, Akio

Computational Materials Science, 2024, 243, 113122

Number of Access:315（2025-08-29 05:22 Counts）

Identifier to cite or link to this item: https://hdl.handle.net/11094/95743

Link to primary information 

File Format Terms of use Size Views Date.Available Description information
CompMatlSci_243_113122 pdf None 2.63 MB 92 2024.05.30  
Creative Commons : Attribution - NonCommercial - NoDerivatives

Item Information

Output File Export EndNote Basic Export Mendeley

Title
Energetical effects of the edges and vertices of face-centered-cubic Pd and Au nanoparticles: A density functional theory study
Creator
NRID
1000080773340 1000080773340
researchmap permalink
a_ishii a_ishii
ORCID
0000-0002-9369-6259 0000-0002-9369-6259
Scopus Author ID
7201558020 7201558020
CreatorName
Ishii, Akio
Subject
Nanoparticle
Atomistic simulation
Density functional theory
Description
Ishii Akio. Energetical effects of the edges and vertices of face-centered-cubic Pd and Au nanoparticles: A density functional theory study. Computational Materials Science 243, 113122 (2024); https://doi.org/10.1016/j.commatsci.2024.113122.
Abstract
The properties of nanoparticles depend on their sizes, and these size effects in face-centered-cubic (FCC) nanoparticles are attributed to the edge and vertex effects. However, the effects of edges and vertices on the properties of nanoparticles have not yet been explicitly investigated. In this study, we propose a method to evaluate the edge and vertex effects in FCC nanoparticles using density functional theory atomistic simulations. Pd and Au FCC nanoparticles are modeled as conventional truncated octahedra with｛111｝and｛100｝faces. The changes in the excess energy due to the edges and vertices are separately described and are calculated with respect to the size of the nanoparticles. Through explicit calculations, we confirmed that for Pd and Au nanoparticles with several hundred atoms, the vertex effects are negligible, whereas the edge effects are still significant.
Publisher
Elsevier BV
Source Title
Computational Materials Science
Volume (Issue)
243
Page
113122
Date of Issued
2024-05-28
Language
English
Handle URL
https://hdl.handle.net/11094/95743
PISSN
09270256
Relation.isIdenticalTo
DOI (Publisher Version)
https://doi.org/10.1016/j.commatsci.2024.113122
Access Rights
open access
CopyRight
This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.
oaire:version
Version of Record
Category
学術雑誌論文 Journal Article