Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals

Balankura, Tonnam; Qi, Xin; Zhou, Ya; Fichthorn, Kristen A.

doi:10.1063/1.4964297

Title: Predicting kinetic nanocrystal shapes through multi-scale theory and simulation: Polyvinylpyrrolidone-mediated growth of Ag nanocrystals

Journal Article · Thu Oct 13 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4964297· OSTI ID:1465481

Balankura, Tonnam ^[1]; Qi, Xin ^[1]; Zhou, Ya ^[1]; Fichthorn, Kristen A. ^[1]

The Pennsylvania State Univ., University Park, PA (United States)

In the shape-controlled synthesis of colloidal Ag nanocrystals, structure-directing agents, particularly polyvinylpyrrolidone (PVP), are known to be a key additive in making nanostructures with well-defined shapes. Although many Ag nanocrystals have been successfully synthesized using PVP, the mechanism by which PVP actuates shape control remains elusive. Here, we present a multi-scale theoretical framework for kinetic Wulff shape predictions that accounts for the chemical environment, which we used to probe the kinetic influence of the adsorbed PVP film. Within this framework, we use umbrella-sampling molecular dynamics simulations to calculate the potential of mean force and diffusion coefficient profiles of Ag atom deposition onto Ag(100) and Ag(111) in ethylene glycol solution with surface-adsorbed PVP. We use these profiles to calculate the mean-first passage times and implement extensive Brownian dynamics simulations, which allows the kinetic effects to be quantitatively evaluated. Our results show that PVP films can regulate the flux of Ag atoms to be greater towards Ag(111) than Ag(100). PVP’s preferential binding towards Ag(100) over Ag(111) gives PVP its flux-regulating capabilities through the lower free-energy barrier of Ag atoms to cross the lower-density PVP film on Ag(111) and enhanced Ag trapping by the extended PVP film on Ag(111). Under kinetic control, {100}-faceted nanocrystals will be formed when the Ag flux is greater towards Ag(111). Furthermore, the predicted kinetic Wulff shapes are in agreement with the analogous experimental system.

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Research Organization:: Pennsylvania State Univ., University Park, PA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division; USDOE

Grant/Contract Number:: FG02-07ER46414

OSTI ID:: 1465481

Alternate ID(s):: OSTI ID: 1328814

Journal Information:: Journal of Chemical Physics, Vol. 145, Issue 14; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 21 works

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References (64)

Evolution of Crystal Shape Gadewar, Sagar B.; Hofmann, Herbert M.; Doherty, Michael F. Crystal Growth & Design, Vol. 4, Issue 1 https://doi.org/10.1021/cg034057j	journal	January 2004
Quantitative Analysis of the Role Played by Poly(vinylpyrrolidone) in Seed-Mediated Growth of Ag Nanocrystals Xia, Xiaohu; Zeng, Jie; Oetjen, L. Kyle Journal of the American Chemical Society, Vol. 134, Issue 3 https://doi.org/10.1021/ja210047e	journal	January 2012
Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling Torrie, G. M.; Valleau, J. P. Journal of Computational Physics, Vol. 23, Issue 2 https://doi.org/10.1016/0021-9991(77)90121-8	journal	February 1977
Shape evolution of 3-dimensional faceted crystals Zhang, Yongchun; Sizemore, Jacob P.; Doherty, Michael F. AIChE Journal, Vol. 52, Issue 5 https://doi.org/10.1002/aic.10778	journal	January 2006
Right Bipyramids of Silver: A New Shape Derived from Single Twinned Seeds Wiley, Benjamin J.; Xiong, Yujie; Li, Zhi-Yuan Nano Letters, Vol. 6, Issue 4 https://doi.org/10.1021/nl060069q	journal	April 2006
Improved performance of amorphous silicon solar cells via scattering from surface plasmon polaritons in nearby metallic nanoparticles Derkacs, D.; Lim, S. H.; Matheu, P. Applied Physics Letters, Vol. 89, Issue 9 https://doi.org/10.1063/1.2336629	journal	August 2006
An embedded-atom potential for the Cu–Ag system Williams, P. L.; Mishin, Y.; Hamilton, J. C. Modelling and Simulation in Materials Science and Engineering, Vol. 14, Issue 5 https://doi.org/10.1088/0965-0393/14/5/002	journal	May 2006
Adsorption of Polyvinylpyrrolidone on Ag Surfaces: Insight into a Structure-Directing Agent Al-Saidi, W. A.; Feng, Haijun; Fichthorn, Kristen A. Nano Letters, Vol. 12, Issue 2 https://doi.org/10.1021/nl2041113	journal	January 2012
How Structure-Directing Agents Control Nanocrystal Shape: Polyvinylpyrrolidone-Mediated Growth of Ag Nanocubes Qi, Xin; Balankura, Tonnam; Zhou, Ya Nano Letters, Vol. 15, Issue 11 https://doi.org/10.1021/acs.nanolett.5b04204	journal	October 2015
Polyol Synthesis of Uniform Silver Nanowires: A Plausible Growth Mechanism and the Supporting Evidence Sun, Yugang; Mayers, Brian; Herricks, Thurston Nano Letters, Vol. 3, Issue 7 https://doi.org/10.1021/nl034312m	journal	July 2003
Formation Mechanism of Fe Nanocubes by Magnetron Sputtering Inert Gas Condensation Zhao, Junlei; Baibuz, Ekaterina; Vernieres, Jerome ACS Nano, Vol. 10, Issue 4 https://doi.org/10.1021/acsnano.6b01024	journal	March 2016
Engineering Selectivity in Heterogeneous Catalysis: Ag Nanowires as Selective Ethylene Epoxidation Catalysts Christopher, Phillip; Linic, Suljo Journal of the American Chemical Society, Vol. 130, Issue 34 https://doi.org/10.1021/ja803818k	journal	August 2008
Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes Ryckaert, Jean-Paul; Ciccotti, Giovanni; Berendsen, Herman J. C. Journal of Computational Physics, Vol. 23, Issue 3 https://doi.org/10.1016/0021-9991(77)90098-5	journal	March 1977
Tunable light trapping for solar cells using localized surface plasmons Beck, F. J.; Polman, A.; Catchpole, K. R. Journal of Applied Physics, Vol. 105, Issue 11 https://doi.org/10.1063/1.3140609	journal	June 2009
Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Size and Shape Control of Metal Nanoparticles for Reaction Selectivity in Catalysis An, Kwangjin; Somorjai, Gabor A. ChemCatChem, Vol. 4, Issue 10 https://doi.org/10.1002/cctc.201200229	journal	August 2012
A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters Swope, William C.; Andersen, Hans C.; Berens, Peter H. The Journal of Chemical Physics, Vol. 76, Issue 1 https://doi.org/10.1063/1.442716	journal	January 1982
Comparison of the Binding of Polyvinylpyrrolidone and Polyethylene Oxide to Ag Surfaces: Elements of a Successful Structure-Directing Agent Zhou, Ya; Saidi, Wissam A.; Fichthorn, Kristen A. The Journal of Physical Chemistry C, Vol. 117, Issue 21 https://doi.org/10.1021/jp403318h	journal	May 2013
Binding of Polyvinylpyrrolidone to Ag Surfaces: Insight into a Structure-Directing Agent from Dispersion-Corrected Density Functional Theory Saidi, Wissam A.; Feng, Haijun; Fichthorn, Kristen A. The Journal of Physical Chemistry C, Vol. 117, Issue 2 https://doi.org/10.1021/jp309867n	journal	January 2013
Recovering position-dependent diffusion from biased molecular dynamics simulations Ljubetič, Ajasja; Urbančič, Iztok; Štrancar, Janez The Journal of Chemical Physics, Vol. 140, Issue 8 https://doi.org/10.1063/1.4866448	journal	February 2014
Analysis of the statistical error in umbrella sampling simulations by umbrella integration Kästner, Johannes; Thiel, Walter The Journal of Chemical Physics, Vol. 124, Issue 23 https://doi.org/10.1063/1.2206775	journal	June 2006
Synthesis and Characterization of Monodisperse Nanocrystals and Close-Packed Nanocrystal Assemblies Murray, C. B.; Kagan, C. R.; Bawendi, M. G. Annual Review of Materials Science, Vol. 30, Issue 1, p. 545-610 https://doi.org/10.1146/annurev.matsci.30.1.545	journal	August 2000
CHARMM general force field: A force field for drug-like molecules compatible with the CHARMM all-atom additive biological force fields Vanommeslaeghe, K.; Hatcher, E.; Acharya, C. Journal of Computational Chemistry https://doi.org/10.1002/jcc.21367	journal	January 2009
Conformational Flexibility of o-Phosphorylcholine and o-Phosphorylethanolamine: A Molecular Dynamics Study of Solvation Effects Woolf, Thomas B.; Roux, Benoit Journal of the American Chemical Society, Vol. 116, Issue 13 https://doi.org/10.1021/ja00092a048	journal	June 1994
A Force Field for Describing the Polyvinylpyrrolidone-Mediated Solution-Phase Synthesis of Shape-Selective Ag Nanoparticles Zhou, Ya; Saidi, Wissam A.; Fichthorn, Kristen A. The Journal of Physical Chemistry C, Vol. 118, Issue 6 https://doi.org/10.1021/jp412098n	journal	January 2014
Position-dependent diffusion coefficients and free energies from Bayesian analysis of equilibrium and replica molecular dynamics simulations Hummer, Gerhard New Journal of Physics, Vol. 7 https://doi.org/10.1088/1367-2630/7/1/034	journal	January 2005
Synthesis of polyhedral Ag nanostructures by a PVP-assisted hydrothermal method Ding, Xiaolong; Kan, Caixia; Mo, Bo Journal of Nanoparticle Research, Vol. 14, Issue 8 https://doi.org/10.1007/s11051-012-1000-8	journal	July 2012
Bridging the gap between thermodynamic integration and umbrella sampling provides a novel analysis method: “Umbrella integration” Kästner, Johannes; Thiel, Walter The Journal of Chemical Physics, Vol. 123, Issue 14 https://doi.org/10.1063/1.2052648	journal	October 2005
A unified formulation of the constant temperature molecular dynamics methods Nosé, Shuichi The Journal of Chemical Physics, Vol. 81, Issue 1 https://doi.org/10.1063/1.447334	journal	July 1984
First passage times in homogeneous nucleation and self-assembly Yvinec, Romain; D'Orsogna, Maria R.; Chou, Tom The Journal of Chemical Physics, Vol. 137, Issue 24 https://doi.org/10.1063/1.4772598	journal	December 2012
Biosensing with plasmonic nanosensors Anker, Jeffrey N.; Hall, W. Paige; Lyandres, Olga Nature Materials, Vol. 7, Issue 6 https://doi.org/10.1038/nmat2162	journal	June 2008
Shape-Controlled Synthesis of Colloidal Metal Nanocrystals: Thermodynamic versus Kinetic Products Xia, Younan; Xia, Xiaohu; Peng, Hsin-Chieh Journal of the American Chemical Society, Vol. 137, Issue 25 https://doi.org/10.1021/jacs.5b04641	journal	June 2015
Multi-scale theory and simulation of shape-selective nanocrystal growth Fichthorn, Kristen A.; Balankura, Tonnam; Qi, Xin CrystEngComm, Vol. 18, Issue 29 https://doi.org/10.1039/C6CE01012A	journal	January 2016
Distribution of first-passage times for diffusion at the percolation threshold Trus, B. L.; Havlin, S.; Stauffer, D. Journal of Physics A: Mathematical and General, Vol. 20, Issue 18 https://doi.org/10.1088/0305-4470/20/18/061	journal	December 1987
Shape-Controlled Synthesis of Metal Nanocrystals: Simple Chemistry Meets Complex Physics? Xia, Younan; Xiong, Yujie; Lim, Byungkwon Angewandte Chemie International Edition, Vol. 48, Issue 1, p. 60-103 https://doi.org/10.1002/anie.200802248	journal	December 2008
Plasmonics for improved photovoltaic devices Atwater, Harry A.; Polman, Albert Nature Materials, Vol. 9, Issue 3, p. 205-213 https://doi.org/10.1038/nmat2629	journal	February 2010
Polyvinylpyrrolidone (PVP) in nanoparticle synthesis Koczkur, Kallum M.; Mourdikoudis, Stefanos; Polavarapu, Lakshminarayana Dalton Transactions, Vol. 44, Issue 41 https://doi.org/10.1039/C5DT02964C	journal	January 2015
Platinum Nanoparticle Shape Effects on Benzene Hydrogenation Selectivity Bratlie, Kaitlin M.; Lee, Hyunjoo; Komvopoulos, Kyriakos Nano Letters, Vol. 7, Issue 10 https://doi.org/10.1021/nl0716000	journal	October 2007
Additive and Classical Drude Polarizable Force Fields for Linear and Cyclic Ethers Vorobyov, Igor; Anisimov, Victor M.; Greene, Shannon Journal of Chemical Theory and Computation, Vol. 3, Issue 3 https://doi.org/10.1021/ct600350s	journal	March 2007
Controlling the Synthesis and Assembly of Silver Nanostructures for Plasmonic Applications Rycenga, Matthew; Cobley, Claire M.; Zeng, Jie Chemical Reviews, Vol. 111, Issue 6 https://doi.org/10.1021/cr100275d	journal	June 2011
Umbrella sampling: Umbrella sampling Kästner, Johannes Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 1, Issue 6 https://doi.org/10.1002/wcms.66	journal	May 2011
First-passage-probability analysis of active transport in live cells Kenwright, David A.; Harrison, Andrew W.; Waigh, Thomas A. Physical Review E, Vol. 86, Issue 3 https://doi.org/10.1103/PhysRevE.86.031910	journal	September 2012
Localized Surface Plasmon Resonance Sensors Mayer, Kathryn M.; Hafner, Jason H. Chemical Reviews, Vol. 111, Issue 6 https://doi.org/10.1021/cr100313v	journal	June 2011
Reaction-rate theory: fifty years after Kramers Hänggi, Peter; Talkner, Peter; Borkovec, Michal Reviews of Modern Physics, Vol. 62, Issue 2 https://doi.org/10.1103/RevModPhys.62.251	journal	April 1990
Canonical dynamics: Equilibrium phase-space distributions Hoover, William G. Physical Review A, Vol. 31, Issue 3 https://doi.org/10.1103/PhysRevA.31.1695	journal	March 1985
Shape-directional growth of Pt and Pd nanoparticles Leong, G. Jeremy; Ebnonnasir, Abbas; Schulze, Maxwell C. Nanoscale, Vol. 6, Issue 19 https://doi.org/10.1039/C4NR02755H	journal	January 2014
Surface Area Limited Model for Predicting Anisotropic Coarsening of Faceted Nanoparticles Seyed-Razavi, Alireza; Snook, Ian K.; Barnard, Amanda S. Crystal Growth & Design, Vol. 11, Issue 1 https://doi.org/10.1021/cg101088d	journal	January 2011
Synthesis of {111}-Faceted Au Nanocrystals Mediated by Polyvinylpyrrolidone: Insights from Density-Functional Theory and Molecular Dynamics Liu, Shih-Hsien; Saidi, Wissam A.; Zhou, Ya The Journal of Physical Chemistry C, Vol. 119, Issue 21 https://doi.org/10.1021/acs.jpcc.5b01867	journal	May 2015
Shape-Controlled Synthesis and Surface Plasmonic Properties of Metallic Nanostructures Xia, Younan; Halas, Naomi J. MRS Bulletin, Vol. 30, Issue 5 https://doi.org/10.1557/mrs2005.96	journal	May 2005
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Using collective variables to drive molecular dynamics simulations Fiorin, Giacomo; Klein, Michael L.; Hénin, Jérôme Molecular Physics, Vol. 111, Issue 22-23 https://doi.org/10.1080/00268976.2013.813594	journal	December 2013
Nanoparticle Arrays on Surfaces for Electronic, Optical, and Sensor Applications Shipway, Andrew N.; Katz, Eugenii; Willner, Itamar ChemPhysChem, Vol. 1, Issue 1 https://doi.org/10.1002/1439-7641(20000804)1:1<18::AID-CPHC18>3.0.CO;2-L	journal	August 2000
Large-Scale Synthesis of Uniform Silver Nanowires Through a Soft, Self-Seeding, Polyol Process Sun, Y.; Xia, Y. Advanced Materials, Vol. 14, Issue 11 https://doi.org/10.1002/1521-4095(20020605)14:11<833::AID-ADMA833>3.0.CO;2-K	journal	June 2002
Matplotlib: A 2D Graphics Environment Hunter, John D. Computing in Science & Engineering, Vol. 9, Issue 3 https://doi.org/10.1109/MCSE.2007.55	journal	January 2007
Atomic-Scale Theory and Simulations for Colloidal Metal Nanocrystal Growth Fichthorn, Kristen A. Journal of Chemical & Engineering Data, Vol. 59, Issue 10 https://doi.org/10.1021/je500189s	journal	May 2014
Size and Shape Dependent Second Order Nonlinear Optical Properties of Nanomaterials and Their Application in Biological and Chemical Sensing Ray, Paresh Chandra Chemical Reviews, Vol. 110, Issue 9 https://doi.org/10.1021/cr900335q	journal	September 2010
Synthesis of Silver Nanostructures with Controlled Shapes and Properties Wiley, Benjamin; Sun, Yugang; Xia, Younan Accounts of Chemical Research, Vol. 40, Issue 10 https://doi.org/10.1021/ar7000974	journal	October 2007
Computer simulations of Brownian motion of complex systems Grassia, P. S.; Hinch, E. J.; Nitsche, L. C. Journal of Fluid Mechanics, Vol. 282 https://doi.org/10.1017/S0022112095000176	journal	January 1995
Towards stable catalysts by controlling collective properties of supported metal nanoparticles Prieto, Gonzalo; Zečević, Jovana; Friedrich, Heiner Nature Materials, Vol. 12, Issue 1 https://doi.org/10.1038/nmat3471	journal	November 2012
A New Generation of Sensors Based on Extraordinary Optical Transmission Gordon, Reuven; Sinton, David; Kavanagh, Karen L. Accounts of Chemical Research, Vol. 41, Issue 8 https://doi.org/10.1021/ar800074d	journal	August 2008
Gold and Silver Nanoparticles in Sensing and Imaging: Sensitivity of Plasmon Response to Size, Shape, and Metal Composition Lee, Kyeong-Seok; El-Sayed, Mostafa A. The Journal of Physical Chemistry B, Vol. 110, Issue 39 https://doi.org/10.1021/jp062536y	journal	October 2006
VMD: Visual molecular dynamics Humphrey, William; Dalke, Andrew; Schulten, Klaus Journal of Molecular Graphics, Vol. 14, Issue 1 https://doi.org/10.1016/0263-7855(96)00018-5	journal	February 1996
Molecular phenomena in colloidal nanostructure synthesis Fichthorn, Kristen A. Molecular Simulation, Vol. 40, Issue 1-3 https://doi.org/10.1080/08927022.2013.840899	journal	December 2013
Structure Sensitivity in Pt Nanoparticle Catalysts for Hydrogenation of 1,3-Butadiene: In Situ Study of Reaction Intermediates Using SFG Vibrational Spectroscopy Michalak, William D.; Krier, James M.; Komvopoulos, Kyriakos The Journal of Physical Chemistry C, Vol. 117, Issue 4 https://doi.org/10.1021/jp311772p	journal	January 2013

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