Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates

Ishii, Akio; Nakamura, Nobutomo

doi:https://doi.org/10.1063/5.0187868

Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates

Ishii, Akio; Nakamura, Nobutomo

Journal of Applied Physics, 2024, 135(9), 601

アクセス数:380件（2025-07-30 14:19 集計）

固定URL: https://hdl.handle.net/11094/94617

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タイトル	Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates
著者	NRID 1000080773340 1000080773340 researchmap permalink a_ishii a_ishii ORCID 0000-0002-9369-6259 0000-0002-9369-6259 Scopus Author ID 7201558020 7201558020 著者名 Ishii, Akio
著者	NRID 1000050452404 1000050452404 researchmap permalink nnakamura nnakamura Scopus Author ID 7403356186 7403356186 ORCID 0000-0002-5338-842X 0000-0002-5338-842X 著者名 Nakamura, Nobutomo
内容	Ishii Akio, Nakamura Nobutomo. Journal of Applied Physics. 135(9), 601 (2024) https://doi.org/10.1063/5.0187868.
抄録	We energetically predict the morphology of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates, using density functional theory (DFT) simulations and the well-known Young–Dupre equation. In all cases, the contact angles exceed 90゜⁠, indicating that the nanoparticles are spherical. Notably, Au nanoparticles exhibit a higher contact angle than those of their counterparts. The validity of the proposed abinitio nanoparticle morphology prediction approach based on DFT simulations was assessed in comparison with our previous experimental findings pertaining to the time variation of the full width at half maximum (FWHM) of the resonant peak. Furthermore, the diffusivities of single Pd, Ag, Au, and Pt atoms on the substrate were evaluated by calculating the activation energy, offering insights into the underlying physics governing the timing of FWHM peaks. The analysis confirms a higher diffusivity of Au and Ag compared with Pd and Pt. According to the comparison between DFT and experiment results, although no clear relation is observed between the contact angles and timing of FWHM peaks, the diffusivity of sputtered atoms may influence the timing of FWHM peaks. Thus, timing can help to clarify the nanoparticle size, rather than shape.
出版者	AIP Publishing
収録物名	Journal of Applied Physics
巻(号)	135(9)
ページ	601
刊行年月	2024-03-07
言語	英語
ハンドルURL	https://hdl.handle.net/11094/94617
PISSN	00218979
eISSN	10897550
NCID	AA00693547
関連情報 (isVersionOf)	DOI (出版社版) https://doi.org/10.1063/5.0187868
アクセス権	open access
権利情報	This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Ishii Akio, Nakamura Nobutomo. Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates. Journal of Applied Physics. 7 March 2024; 135(9), 601 and may be found at https://doi.org/10.1063/5.0187868.
出版タイプ	Accepted Manuscript
カテゴリ	学術雑誌論文 Journal Article

資源タイプ	学術雑誌論文
ローカル資源タイプ	学術雑誌論文
DCMI資源タイプ	text
DCTERMS.bibliographicCitation	Journal of Applied Physics. 2024, 135(9), p. 601
DC.title	Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates
DC.creator	Ishii, Akio
DC.creator	Nakamura, Nobutomo
DC.publisher	AIP Publishing
DC.language' scheme='DCTERMS.RFC1766	英語
DC.type' scheme='DCTERMS.DCMIType	text
DCTERMS.issued' scheme='DCTERMS.W3CDTF	2024-03-07
DC.identifier	https://doi.org/10.1063/5.0187868
DC.description	Ishii Akio, Nakamura Nobutomo. Journal of Applied Physics. 135(9), 601 (2024) https://doi.org/10.1063/5.0187868.
DCTERMS.abstract	We energetically predict the morphology of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates, using density functional theory (DFT) simulations and the well-known Young–Dupre equation. In all cases, the contact angles exceed 90゜⁠, indicating that the nanoparticles are spherical. Notably, Au nanoparticles exhibit a higher contact angle than those of their counterparts. The validity of the proposed abinitio nanoparticle morphology prediction approach based on DFT simulations was assessed in comparison with our previous experimental findings pertaining to the time variation of the full width at half maximum (FWHM) of the resonant peak. Furthermore, the diffusivities of single Pd, Ag, Au, and Pt atoms on the substrate were evaluated by calculating the activation energy, offering insights into the underlying physics governing the timing of FWHM peaks. The analysis confirms a higher diffusivity of Au and Ag compared with Pd and Pt. According to the comparison between DFT and experiment results, although no clear relation is observed between the contact angles and timing of FWHM peaks, the diffusivity of sputtered atoms may influence the timing of FWHM peaks. Thus, timing can help to clarify the nanoparticle size, rather than shape.
DC.rights	This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Ishii Akio, Nakamura Nobutomo. Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates. Journal of Applied Physics. 7 March 2024; 135(9), 601 and may be found at https://doi.org/10.1063/5.0187868.
DC.format	94617
citation_title	Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates
citation_author	Ishii, Akio
citation_author	Nakamura, Nobutomo
citation_publisher	AIP Publishing
citation_language	英語
citation_date	2024-03-07
citation_journal_title	Journal of Applied Physics
citation_volume	135
citation_issue	9
citation_firstpage	601
citation_doi	https://doi.org/10.1063/5.0187868
citation_public_url	https://hdl.handle.net/11094/94617

Ab initio morphology prediction of Pd, Ag, Au, and Pt nanoparticles on (0001) sapphire substrates

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