Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation
dc.contributor.author | Batyrow, Merdan | |
dc.contributor.author | Fındıkçı, İlknur Eruçar | |
dc.contributor.author | Öztürk, Hande | |
dc.date.accessioned | 2023-09-14T11:04:04Z | |
dc.date.available | 2023-09-14T11:04:04Z | |
dc.date.issued | 2023-11-01 | |
dc.identifier.issn | 1532-0626 | en_US |
dc.identifier.uri | http://hdl.handle.net/10679/8821 | |
dc.identifier.uri | https://onlinelibrary.wiley.com/doi/abs/10.1002/cpe.7566 | |
dc.description.abstract | Thermally activated atomic vibrations significantly decrease the x-ray diffraction intensities of nanocrystalline powders. Hence their quantification is critical for accurate structural characterization of small nanocrystals by x-ray diffraction. In this study, atomic vibrations in the form of mean square displacements (MSDs) in 5, 10, 15, 20, and 30 nm diameter spherical gold nanocrystals were computed by molecular dynamics (MD) simulations at room temperature and below. A strong size and temperature dependency of MSD was observed from spherical gold nanocrystals. Moreover, these displacements increased radially from the center of the nanocrystals and reached a maximum at the surface layers due to the presence of undercoordinated surface atoms and their relatively unrestricted motions. High temperature simulations were performed to investigate the evolution of structural stability of nanoparticles with increasing temperature. Surface melting was observed before complete melting of nanocrystals. Results of this work will be useful to understand the effect of nanocrystal size on the amplitude of thermally activated atomic vibrations and their quantification in measured intensities by x-ray diffraction experiments. | en_US |
dc.description.sponsorship | TÜBİTAK | |
dc.language.iso | eng | en_US |
dc.publisher | Wiley | en_US |
dc.relation | info:turkey/grantAgreement/TUBITAK/118C238 | |
dc.relation.ispartof | Concurrency and Computation: Practice and Experience | |
dc.rights | restrictedAccess | |
dc.title | Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation | en_US |
dc.type | Conference paper | en_US |
dc.publicationstatus | Published | en_US |
dc.contributor.department | Özyeğin University | |
dc.contributor.authorID | (ORCID 0000-0002-6059-6067 & YÖK ID 260094) Eruçar, İlknur | |
dc.contributor.authorID | (ORCID 0000-0002-1010-4001 & YÖK ID 295748) Öztürk, Hande | |
dc.contributor.ozuauthor | Fındıkçı, İlknur Eruçar | |
dc.contributor.ozuauthor | Öztürk, Hande | |
dc.identifier.volume | 35 | |
dc.identifier.issue | 24 | |
dc.identifier.wos | WOS:000933926700001 | |
dc.identifier.doi | 10.1002/cpe.7566 | en_US |
dc.subject.keywords | Debye–Waller factor | en_US |
dc.subject.keywords | Gold nanoparticle | en_US |
dc.subject.keywords | Mean square displacement | en_US |
dc.subject.keywords | Molecular dynamics simulations | en_US |
dc.subject.keywords | X-ray diffraction | en_US |
dc.identifier.scopus | SCOPUS:2-s2.0-85146324180 | |
dc.contributor.ozugradstudent | Batyrow, Merdan | |
dc.relation.publicationcategory | Conference Paper - International - Institutional Academic Staff and PhD Student |
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