Reverse Monte Carlo modeling for low-dimensional systems
Abstract
Reverse Monte Carlo (RMC) is one of the commonly used approaches for modeling total scattering data. However, to extend the capability of the RMC method for refining the structure of nanomaterials, the dimensionality and finite size need to be considered when calculating the pair distribution function (PDF). To achieve this, the simulation box must be set up to remove the periodic boundary condition in one, two or three of the dimensions. This then requires a correction to be applied for the difference in number density between the real system and the simulation box. In certain circumstances an analytical correction for the uncorrelated pairings of atoms is also applied. The validity and applicability of our methodology is demonstrated by applying the algorithms to simulate the PDF patterns of carbon systems with various dimensions, and also by using them to fit experimental data of CuO nanoparticles. This alternative approach for characterizing the local structure of nano-systems with the total scattering technique will be made available via the RMCProfile package. The theoretical formulation and detailed explanation of the analytical corrections for low-dimensional systems – 2D nanosheets, 1D nanowires and 0D nanoparticles – is also given.
- Authors:
-
[1];
[1];
[1]
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Chinese Academy of Sciences, Dalian (China)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1665978
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Applied Crystallography (Online)
- Additional Journal Information:
- Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 52; Journal Issue: 5; Journal ID: ISSN 1600-5767
- Publisher:
- International Union of Crystallography
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; reverse Monte Carlo; total scattering; nanomaterials
Citation Formats
Zhang, Yuanpeng, McDonnell, Marshall, Liu, Wei, and Tucker, Matthew G. Reverse Monte Carlo modeling for low-dimensional systems. United States: N. p., 2019.
Web. doi:10.1107/s160057671901080x.
Zhang, Yuanpeng, McDonnell, Marshall, Liu, Wei, & Tucker, Matthew G. Reverse Monte Carlo modeling for low-dimensional systems. United States. https://doi.org/10.1107/s160057671901080x
Zhang, Yuanpeng, McDonnell, Marshall, Liu, Wei, and Tucker, Matthew G. Thu .
"Reverse Monte Carlo modeling for low-dimensional systems". United States. https://doi.org/10.1107/s160057671901080x. https://www.osti.gov/servlets/purl/1665978.
@article{osti_1665978,
title = {Reverse Monte Carlo modeling for low-dimensional systems},
author = {Zhang, Yuanpeng and McDonnell, Marshall and Liu, Wei and Tucker, Matthew G.},
abstractNote = {Reverse Monte Carlo (RMC) is one of the commonly used approaches for modeling total scattering data. However, to extend the capability of the RMC method for refining the structure of nanomaterials, the dimensionality and finite size need to be considered when calculating the pair distribution function (PDF). To achieve this, the simulation box must be set up to remove the periodic boundary condition in one, two or three of the dimensions. This then requires a correction to be applied for the difference in number density between the real system and the simulation box. In certain circumstances an analytical correction for the uncorrelated pairings of atoms is also applied. The validity and applicability of our methodology is demonstrated by applying the algorithms to simulate the PDF patterns of carbon systems with various dimensions, and also by using them to fit experimental data of CuO nanoparticles. This alternative approach for characterizing the local structure of nano-systems with the total scattering technique will be made available via the RMCProfile package. The theoretical formulation and detailed explanation of the analytical corrections for low-dimensional systems – 2D nanosheets, 1D nanowires and 0D nanoparticles – is also given.},
doi = {10.1107/s160057671901080x},
journal = {Journal of Applied Crystallography (Online)},
number = 5,
volume = 52,
place = {United States},
year = {Thu Aug 29 00:00:00 EDT 2019},
month = {Thu Aug 29 00:00:00 EDT 2019}
}
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Works referenced in this record:
RMCProfile: reverse Monte Carlo for polycrystalline materials
journal, July 2007
- Tucker, Matthew G.; Keen, David A.; Dove, Martin T.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals
journal, July 2007
- Farrow, C. L.; Juhas, P.; Liu, J. W.
- Journal of Physics: Condensed Matter, Vol. 19, Issue 33
A numerical method for deriving shape functions of nanoparticles for pair distribution function refinements
journal, June 2018
- Usher, Tedi-Marie; Olds, Daniel; Liu, Jue
- Acta Crystallographica Section A Foundations and Advances, Vol. 74, Issue 4
Reverse Monte Carlo Simulation: A New Technique for the Determination of Disordered Structures
journal, December 1988
- McGreevy, R. L.; Pusztai, L.
- Molecular Simulation, Vol. 1, Issue 6
Imaging the Atomic Surface Structures of CeO 2 Nanoparticles
journal, December 2013
- Lin, Yuyuan; Wu, Zili; Wen, Jianguo
- Nano Letters, Vol. 14, Issue 1
Diffraction line profiles from polydisperse crystalline systems
journal, August 2001
- Scardi, Paolo; Leoni, Matteo
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 57, Issue 5
Aspects of the modelling of the radial distribution function for small nanoparticles
journal, November 2007
- I. Korsunskiy, Vladimir; Neder, Reinhard B.; Hofmann, Andreas
- Journal of Applied Crystallography, Vol. 40, Issue 6
Influence of neglected small-angle scattering in radial distribution function analysis
journal, August 1971
- Cargill, G. S.
- Journal of Applied Crystallography, Vol. 4, Issue 4
Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles
journal, April 2009
- Farrow, Christopher L.; Billinge, Simon J. L.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 65, Issue 3, p. 232-239
A comparison of various commonly used correlation functions for describing total scattering
journal, April 2001
- Keen, David A.
- Journal of Applied Crystallography, Vol. 34, Issue 2
Luminescence Properties of CdSe Quantum Dots: Role of Crystal Structure and Surface Composition
journal, July 2013
- Subila, K. B.; Kishore Kumar, G.; Shivaprasad, S. M.
- The Journal of Physical Chemistry Letters, Vol. 4, Issue 16
Resolving the Structure of Active Sites on Platinum Catalytic Nanoparticles
journal, August 2010
- Chang, Lan Yun; Barnard, Amanda S.; Gontard, Lionel Cervera
- Nano Letters, Vol. 10, Issue 8
Structural characterisation of a layered double hydroxide nanosheet
journal, January 2014
- Funnell, Nicholas P.; Wang, Qiang; Connor, Leigh
- Nanoscale, Vol. 6, Issue 14
Diffraction line profiles and Scherrer constants for materials with hexagonal crystallites
journal, October 1983
- Vargas, R.; Louër, D.; Langford, J. I.
- Journal of Applied Crystallography, Vol. 16, Issue 5
Pair distribution function and structure factor of spherical particles
journal, March 2006
- Howell, Rafael C.; Proffen, Thomas; Conradson, Steven D.
- Physical Review B, Vol. 73, Issue 9
Finite size effects of nanoparticles on the atomic pair distribution functions
journal, October 2006
- Kodama, Katsuaki; Iikubo, Satoshi; Taguchi, Tomitsugu
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 62, Issue 6, p. 444-453
DShaper : an approach for handling missing low- Q data in pair distribution function analysis of nanostructured systems
journal, October 2015
- Olds, Daniel; Wang, Hsiu-Wen; Page, Katharine
- Journal of Applied Crystallography, Vol. 48, Issue 6
Relationship between the atomic pair distribution function and small angle scattering: implications for modeling of nanoparticles
text, January 2008
- Farrow, Christopher L.; Billinge, Simon J. L.
- arXiv
Pair distribution function and structure factor of spherical particles
text, January 2005
- Howell, Rafael C.; Proffen, Thomas; Conradson, Steven D.
- arXiv