Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation

Name: Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation
Author: Batyrow, Merdan, Fındıkçı, İlknur Eruçar, Öztürk, Hande

İsim	Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation
Yazar	Batyrow, Merdan, Fındıkçı, İlknur Eruçar, Öztürk, Hande
Basım Tarihi:	2023-11-01
Basım Yeri	- Wiley
Konu	Debye–Waller factor, Gold nanoparticle, Mean square displacement, Molecular dynamics simulations, X-ray diffraction
Tür	Belge
Dil	İngilizce
Dijital	Evet
Yazma	Hayır
Kütüphane:	Özyeğin Üniversitesi
Demirbaş Numarası	1532-0626
Kayıt Numarası	92fdc804-d5a1-411a-b1f1-8053cf3014ad
Lokasyon	Natural and Mathematical Sciences
Tarih	2023-11-01
Notlar	TÜBİTAK
Örnek Metin	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.
DOI	10.1002/cpe.7566
Cilt	35

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Size dependent change of mean square displacement in gold nanocrystals: A molecular dynamics simulation

Yazar Batyrow, Merdan, Fındıkçı, İlknur Eruçar, Öztürk, Hande

Basım Tarihi 2023-11-01

Basım Yeri - Wiley

Konu Debye–Waller factor, Gold nanoparticle, Mean square displacement, Molecular dynamics simulations, X-ray diffraction

Tür Belge

Dil İngilizce

Dijital Evet

Yazma Hayır

Kütüphane Özyeğin Üniversitesi

Demirbaş Numarası 1532-0626

Kayıt Numarası 92fdc804-d5a1-411a-b1f1-8053cf3014ad

Lokasyon Natural and Mathematical Sciences

Tarih 2023-11-01

Notlar TÜBİTAK

Örnek Metin 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.

DOI 10.1002/cpe.7566

Cilt 35