Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework

Farrow, Christopher L.; Shi, Chenyang; Juhás, Pavol; Peng, Xiaogang; Billinge, Simon J.  L.

doi:10.1107/S1600576713034055

Title: Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework

Journal Article · Tue Mar 11 00:00:00 EDT 2014 · Journal of Applied Crystallography (Online)

DOI:https://doi.org/10.1107/S1600576713034055· OSTI ID:1384236

Farrow, Christopher L.; Shi, Chenyang; Juhás, Pavol; Peng, Xiaogang; Billinge, Simon J. L.

In this work, the concept of complex modeling (CM) is tested by carrying out a co-refinement of the atomic pair distribution function and small-angle X-ray scattering data from CdS nanoparticles. It is shown that, compared with either single technique alone, the CM approach yields a more accurate and robust structural insight into the atomic structure and morphology of nanoparticles. This work opens the door for the application of CM to a wider class of nanomaterials and for the incorporation of additional experimental and theoretical techniques into these studies.

Cite

Export

Save

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Re-Defining Photovoltaic Efficiency Through Molecule Scale Control (RPEMSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

DOE Contract Number:: SC0001085

OSTI ID:: 1384236

Journal Information:: Journal of Applied Crystallography (Online), Vol. 47, Issue 2; Related Information: RPEMSC partners with Columbia University (lead); Brookhaven National Laboratory; Purdue University; ISSN 1600-5767

Publisher:: International Union of Crystallography

Country of Publication:: United States

Language:: English

References (31)

Structure Determination of Disordered Materials from Diffraction Data Cliffe, Matthew J.; Dove, Martin T.; Drabold, D. A. Physical Review Letters, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevLett.104.125501	journal	March 2010
Ab initio determination of solid-state nanostructure Juhás, P.; Cherba, D. M.; Duxbury, P. M. Nature, Vol. 440, Issue 7084 https://doi.org/10.1038/nature04556	journal	March 2006
Evidence for Anomalous Bond Softening and Disorder Below 2 nm Diameter in Carbon-Supported Platinum Nanoparticles from the Temperature-Dependent Peak Width of the Atomic Pair Distribution Function Shi, Chenyang; Redmond, Erin L.; Mazaheripour, Amir The Journal of Physical Chemistry C, Vol. 117, Issue 14 https://doi.org/10.1021/jp402591s	journal	March 2013
Rapid-acquisition pair distribution function (RA-PDF) analysis Chupas, Peter J.; Qiu, Xiangyun; Hanson, Jonathan C. Journal of Applied Crystallography, Vol. 36, Issue 6, p. 1342-1347 https://doi.org/10.1107/S0021889803017564	journal	November 2003
The Problem with Determining Atomic Structure at the Nanoscale Billinge, S. J. L.; Levin, I. Science, Vol. 316, Issue 5824 https://doi.org/10.1126/science.1135080	journal	April 2007
PDFFIT , a program for full profile structural refinement of the atomic pair distribution function Proffen, Th.; Billinge, S. J. L. Journal of Applied Crystallography, Vol. 32, Issue 3 https://doi.org/10.1107/S0021889899003532	journal	June 1999
Real-Space Investigation of Structural Changes at the Metal-Insulator Transition in ${VO}_{2}$ Corr, Serena A.; Shoemaker, Daniel P.; Melot, Brent C. Physical Review Letters, Vol. 105, Issue 5 https://doi.org/10.1103/PhysRevLett.105.056404	journal	July 2010
Local Structural Origins of the Distinct Electronic Properties of Nb-Substituted ${SrTiO}_{3}$ and ${BaTiO}_{3}$ Page, Katharine; Kolodiazhnyi, Taras; Proffen, Thomas Physical Review Letters, Vol. 101, Issue 20 https://doi.org/10.1103/PhysRevLett.101.205502	journal	November 2008
Confirmation of disordered structure of ultrasmall CdSe nanoparticles from X-ray atomic pair distribution function analysis Yang, Xiaohao; Masadeh, Ahmad S.; McBride, James R. Physical Chemistry Chemical Physics, Vol. 15, Issue 22 https://doi.org/10.1039/c3cp00111c	journal	January 2013
PDFgetX3 : a rapid and highly automatable program for processing powder diffraction data into total scattering pair distribution functions Juhás, P.; Davis, T.; Farrow, C. L. Journal of Applied Crystallography, Vol. 46, Issue 2 https://doi.org/10.1107/S0021889813005190	journal	March 2013
Quantitative size-dependent structure and strain determination of CdSe nanoparticles using atomic pair distribution function analysis Masadeh, A. S.; Božin, E. S.; Farrow, C. L. Physical Review B, Vol. 76, Issue 11 https://doi.org/10.1103/PhysRevB.76.115413	journal	September 2007
Entropically Stabilized Local Dipole Formation in Lead Chalcogenides Bozin, E. S.; Malliakas, C. D.; Souvatzis, P. Science, Vol. 330, Issue 6011 https://doi.org/10.1126/science.1192759	journal	December 2010
RMCProfile: reverse Monte Carlo for polycrystalline materials Tucker, Matthew G.; Keen, David A.; Dove, Martin T. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335218	journal	July 2007
PDFfit2 and PDFgui: computer programs for studying nanostructure in crystals Farrow, C. L.; Juhas, P.; Liu, J. W. Journal of Physics: Condensed Matter, Vol. 19, Issue 33 https://doi.org/10.1088/0953-8984/19/33/335219	journal	July 2007
Nanoporous Structure and Medium-Range Order in Synthetic Amorphous Calcium Carbonate Goodwin, Andrew L.; Michel, F. Marc; Phillips, Brian L. Chemistry of Materials, Vol. 22, Issue 10 https://doi.org/10.1021/cm100294d	journal	May 2010
Nanoscale Structure and Structural Relaxation in ${Zr}_{50} {Cu}_{45} {Al}_{5}$ Bulk Metallic Glass Hwang, Jinwoo; Melgarejo, Z. H.; Kalay, Y. E. Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/PhysRevLett.108.195505	journal	May 2012
Structural and Mechanistic Revelations on an Iron Conversion Reaction from Pair Distribution Function Analysis Shyam, Badri; Chapman, Karena W.; Balasubramanian, Mahalingam Angewandte Chemie International Edition, Vol. 51, Issue 20 https://doi.org/10.1002/anie.201200244	journal	April 2012
Data Requirements for the Reliable Use of Atomic Pair Distribution Functions in Amorphous Pharmaceutical Fingerprinting Dykhne, Timur; Taylor, Ryan; Florence, Alastair Pharmaceutical Research, Vol. 28, Issue 5 https://doi.org/10.1007/s11095-010-0350-0	journal	January 2011
Simultaneous small- and wide-angle scattering at high X-ray energies Daniels, J. E.; Pontoni, D.; Hoo, Rui Ping Journal of Synchrotron Radiation, Vol. 17, Issue 4 https://doi.org/10.1107/S0909049510016456	journal	May 2010
FOURIER ANALYSIS OF X-RAY PATTERNS OF VITREOUS SiO ₂ AND B ₂ O ₂ Warren, B. E.; Krutter, H.; Morningstar, O. Journal of the American Ceramic Society, Vol. 19, Issue 1-12 https://doi.org/10.1111/j.1151-2916.1936.tb19822.x	journal	January 1936
Formation of High-Quality CdS and Other II-VI Semiconductor Nanocrystals in Noncoordinating Solvents: Tunable Reactivity of Monomers Yu, W. William; Peng, Xiaogang Angewandte Chemie International Edition, Vol. 41, Issue 13 https://doi.org/10.1002/1521-3773(20020703)41:13<2368::AID-ANIE2368>3.0.CO;2-G	journal	July 2002
Elucidating the Domain Structure of the Cobalt Oxide Water Splitting Catalyst by X-ray Pair Distribution Function Analysis Du, Pingwu; Kokhan, Oleksandr; Chapman, Karena W. Journal of the American Chemical Society, Vol. 134, Issue 27 https://doi.org/10.1021/ja303826a	journal	June 2012
The Structure of Ferrihydrite, a Nanocrystalline Material Michel, F. M.; Ehm, L.; Antao, S. M. Science, Vol. 316, Issue 5832 https://doi.org/10.1126/science.1142525	journal	June 2007
Structure and Properties of an Amorphous Metal-Organic Framework Bennett, Thomas D.; Goodwin, Andrew L.; Dove, Martin T. Physical Review Letters, Vol. 104, Issue 11 https://doi.org/10.1103/PhysRevLett.104.115503	journal	March 2010
Finite size effects on the real-space pair distribution function of nanoparticles Gilbert, Benjamin Journal of Applied Crystallography, Vol. 41, Issue 3 https://doi.org/10.1107/S0021889808007905	journal	May 2008
Simultaneous reverse Monte Carlo refinements of local structures in perovskite solid solutions using EXAFS and the total scattering pair-distribution function Krayzman, Victor; Levin, Igor; Tucker, Mathew G. Journal of Applied Crystallography, Vol. 41, Issue 4 https://doi.org/10.1107/S0021889808013277	journal	June 2008
Relationship between the atomic pair distribution function and small-angle scattering: implications for modeling of nanoparticles Farrow, Christopher L.; Billinge, Simon J. L. Acta Crystallographica Section A Foundations of Crystallography, Vol. 65, Issue 3, p. 232-239 https://doi.org/10.1107/S0108767309009714	journal	April 2009
Water-driven structure transformation in nanoparticles at room temperature Zhang, Hengzhong; Gilbert, Benjamin; Huang, Feng Nature, Vol. 424, Issue 6952 https://doi.org/10.1038/nature01845	journal	August 2003
Nanoparticles: Strained and Stiff Gilbert, B. Science, Vol. 305, Issue 5684 https://doi.org/10.1126/science.1098454	journal	July 2004
Two-dimensional detector software: From real detector to idealised image or two-theta scan Hammersley, A. P.; Svensson, S. O.; Hanfland, M. High Pressure Research, Vol. 14, Issue 4-6, p. 235-248 https://doi.org/10.1080/08957959608201408	journal	January 1996
Ferroelectric order in individual nanometre-scale crystals Polking, Mark J.; Han, Myung-Geun; Yourdkhani, Amin Nature Materials, Vol. 11, Issue 8 https://doi.org/10.1038/nmat3371	journal	July 2012

Similar Records

Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework

Journal Article · Tue Mar 11 00:00:00 EDT 2014 · Journal of Applied Crystallography · OSTI ID:1384236

Farrow, Christopher L.; Shi, Chenyang; Juhas, Pavol; +2 more

Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework

Journal Article · Wed Jan 01 00:00:00 EST 2014 · Journal of Applied Crystallography · OSTI ID:1384236

Farrow, C.; Shi, Chenyang; Juhas, Pavol; +2 more

Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework

Journal Article · Mon Jul 21 00:00:00 EDT 2014 · J. Appl. Crystallogr. · OSTI ID:1384236

Farrow, Christopher L.; Shi, Chenyang; Juhás, Pavol; +2 more

Related Subjects

solar (photovoltaic)
electrodes - solar
charge transport
materials and chemistry by design
optics
synthesis (novel materials)

Title: Robust structure and morphology parameters for CdS nanoparticles by combining small-angle X-ray scattering and atomic pair distribution function data in a complex modeling framework

Citation Formats

References (31)

Similar Records

Related Subjects