Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics

Lai, King C.; Evans, James W.

doi:10.1103/PhysRevMaterials.3.026001

Reshaping and sintering of 3D fcc metal nanoclusters: Stochastic atomistic modeling with realistic surface diffusion kinetics

Journal Article · Sun Feb 10 23:00:00 EST 2019 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.3.026001· OSTI ID:1495405

Lai, King C. ^[1]; Evans, James W. ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)

Far-from-equilibrium evolution of metallic nanocluster shapes is highly sensitive to the atomistic-level details of surface diffusion for diverse local surface configurations. A stochastic model was developed incorporating realistic values for the multiple diffusion barriers (contrasting previous unrealistic generic prescriptions) based upon insights from homoepitaxial film growth. Kinetic Monte Carlo simulation then elucidates the conversion of Ag nanocubes to Wulff polyhedra mediated by nucleation of new {100} facets, the pinch-off of sufficiently elongated Ag nanorods, and key aspects of sintering for orientationally aligned Ag and Au nanoclusters. In conclusion, the time scale for sintering of Au nanoclusters observed in high-resolution transmission electron microscopy studies was also recovered.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1495405

Alternate ID(s):: OSTI ID: 1494223

Report Number(s):: IS-J--9861

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 2 Vol. 3; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (53)

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
Islands, Mounds and Atoms Michely, Thomas; Krug, Joachim Springer Series in Surface Sciences https://doi.org/10.1007/978-3-642-18672-1	book	January 2004
Kinetics of shape equilibration for two dimensional islands Jensen, P.; Combe, N.; Larralde, H. The European Physical Journal B, Vol. 11, Issue 3 https://doi.org/10.1007/s100510050961	journal	October 1999
Shells of atoms Martin, T. P. Physics Reports, Vol. 273, Issue 4 https://doi.org/10.1016/0370-1573(95)00083-6	journal	August 1996
Morphology of supported nanoparticles Henry, Claude R. Progress in Surface Science, Vol. 80, Issue 3-4 https://doi.org/10.1016/j.progsurf.2005.09.004	journal	January 2005
Morphological evolution during epitaxial thin film growth: Formation of 2D islands and 3D mounds Evans, J. W.; Thiel, P. A.; Bartelt, M. C. Surface Science Reports, Vol. 61, Issue 1-2 https://doi.org/10.1016/j.surfrep.2005.08.004	journal	April 2006
Ab Initio Thermodynamics and Kinetics for Coalescence of Two-Dimensional Nanoislands and Nanopits on Metal (100) Surfaces Han, Yong; Stoldt, Conrad R.; Thiel, Patricia A. The Journal of Physical Chemistry C, Vol. 120, Issue 38 https://doi.org/10.1021/acs.jpcc.6b07328	journal	September 2016
Modeling the Migration of Platinum Nanoparticles on Surfaces Using a Kinetic Monte Carlo Approach Li, Lin; Plessow, Philipp N.; Rieger, Michael The Journal of Physical Chemistry C, Vol. 121, Issue 8 https://doi.org/10.1021/acs.jpcc.6b11549	journal	February 2017
Configurational Energies of Nanoparticles Based on Metal–Metal Coordination Roling, Luke T.; Li, Lin; Abild-Pedersen, Frank The Journal of Physical Chemistry C, Vol. 121, Issue 41 https://doi.org/10.1021/acs.jpcc.7b08438	journal	October 2017
Understanding the Thermal Stability of Palladium–Platinum Core–Shell Nanocrystals by In Situ Transmission Electron Microscopy and Density Functional Theory Vara, Madeline; Roling, Luke T.; Wang, Xue ACS Nano, Vol. 11, Issue 5 https://doi.org/10.1021/acsnano.6b08692	journal	April 2017
Mechanisms of Nucleation and Growth of Nanoparticles in Solution Thanh, Nguyen T. K.; Maclean, N.; Mahiddine, S. Chemical Reviews, Vol. 114, Issue 15 https://doi.org/10.1021/cr400544s	journal	July 2014
Acid and Basic Catalysis. Bronsted, J. N. Chemical Reviews, Vol. 5, Issue 3 https://doi.org/10.1021/cr60019a001	journal	October 1928
Dynamic HAADF-STEM Observation of a Single-Atom Chain as the Transient State of Gold Ultrathin Nanowire Breakdown Lacroix, Lise-Marie; Arenal, Raul; Viau, Guillaume Journal of the American Chemical Society, Vol. 136, Issue 38 https://doi.org/10.1021/ja507728j	journal	September 2014
Toward the Synthesis of Sub-15 nm Ag Nanocubes with Sharp Corners and Edges: The Roles of Heterogeneous Nucleation and Surface Capping Ruditskiy, Aleksey; Xia, Younan Journal of the American Chemical Society, Vol. 138, Issue 9 https://doi.org/10.1021/jacs.5b13163	journal	February 2016
Low-Temperature Nanocrystal Unification through Rotations and Relaxations Probed by in Situ Transmission Electron Microscopy van Huis, Marijn A.; Kunneman, Lucas T.; Overgaag, Karin Nano Letters, Vol. 8, Issue 11 https://doi.org/10.1021/nl8024467	journal	November 2008
A Unified Description of Attachment-Based Crystal Growth Zhang, Hengzhong; De Yoreo, James J.; Banfield, Jillian F. ACS Nano, Vol. 8, Issue 7 https://doi.org/10.1021/nn503145w	journal	June 2014
Real-Time TEM and Kinetic Monte Carlo Studies of the Coalescence of Decahedral Gold Nanoparticles Lim, Teck H.; McCarthy, David; Hendy, Shaun C. ACS Nano, Vol. 3, Issue 11 https://doi.org/10.1021/nn9012252	journal	October 2009
Surface energies of elemental crystals Tran, Richard; Xu, Zihan; Radhakrishnan, Balachandran Scientific Data, Vol. 3, Issue 1 https://doi.org/10.1038/sdata.2016.80	journal	September 2016
Thermal instabilities and Rayleigh breakup of ultrathin silver nanowires grown in helium nanodroplets Volk, Alexander; Knez, Daniel; Thaler, Philipp Physical Chemistry Chemical Physics, Vol. 17, Issue 38 https://doi.org/10.1039/C5CP04696C	journal	January 2015
Toward rational nanoparticle synthesis: predicting surface intermixing in bimetallic alloy nanocatalysts Roling, Luke T.; Mavrikakis, Manos Nanoscale, Vol. 9, Issue 39 https://doi.org/10.1039/C7NR04779G	journal	January 2017
In situ atomic imaging of coalescence of Au nanoparticles on graphene: rotation and grain boundary migration Yuk, Jong Min; Jeong, Myoungho; Kim, Sang Yun Chemical Communications, Vol. 49, Issue 98 https://doi.org/10.1039/c3cc46545d	journal	January 2013
Nonequilibrium kinetic study of sintering of dispersed nanoparticles Gorshkov, Vyacheslav; Kuzmenko, Vasyl; Privman, Vladimir CrystEngComm, Vol. 15, Issue 36 https://doi.org/10.1039/c3ce40498f	journal	January 2013
Inertia and driving force of chemical reactions Evans, M. G.; Polanyi, M. Transactions of the Faraday Society, Vol. 34 https://doi.org/10.1039/tf9383400011	journal	January 1938
Study of the Sintering of Glass Kuczynski, G. C. Journal of Applied Physics, Vol. 20, Issue 12 https://doi.org/10.1063/1.1698291	journal	December 1949
Morphological Changes of a Surface of Revolution due to Capillarity‐Induced Surface Diffusion Nichols, F. A.; Mullins, W. W. Journal of Applied Physics, Vol. 36, Issue 6 https://doi.org/10.1063/1.1714360	journal	June 1965
Theory of Thermal Grooving Mullins, W. W. Journal of Applied Physics, Vol. 28, Issue 3 https://doi.org/10.1063/1.1722742	journal	March 1957
Ab initio determination of Ehrlich–Schwoebel barriers on Cu{111} Xiang, S. K.; Huang, Hanchen Applied Physics Letters, Vol. 92, Issue 10 https://doi.org/10.1063/1.2891106	journal	March 2008
Growth kinetics and step density in reflection high‐energy electron diffraction during molecular‐beam epitaxy Clarke, Shaun; Vvedensky, Dimitri D. Journal of Applied Physics, Vol. 63, Issue 7 https://doi.org/10.1063/1.341041	journal	April 1988
Kinetic Monte Carlo model of breakup of nanowires into chains of nanoparticles Gorshkov, Vyacheslav; Privman, Vladimir Journal of Applied Physics, Vol. 122, Issue 20 https://doi.org/10.1063/1.5002665	journal	November 2017
Nanoparticle shape, thermodynamics and kinetics Marks, L. D.; Peng, L. Journal of Physics: Condensed Matter, Vol. 28, Issue 5 https://doi.org/10.1088/0953-8984/28/5/053001	journal	January 2016
Simulation of surface defects Stoltze, P. Journal of Physics: Condensed Matter, Vol. 6, Issue 45 https://doi.org/10.1088/0953-8984/6/45/004	journal	November 1994
Effect of strain on surface diffusion and nucleation Brune, Harald; Bromann, Karsten; Röder, Holger Physical Review B, Vol. 52, Issue 20 https://doi.org/10.1103/PhysRevB.52.R14380	journal	November 1995
Unified view of step-edge kinetics and fluctuations Khare, S. V.; Einstein, T. L. Physical Review B, Vol. 57, Issue 8 https://doi.org/10.1103/PhysRevB.57.4782	journal	February 1998
Development and ordering of mounds during metal(100) homoepitaxy Caspersen, K. J.; Layson, A. R.; Stoldt, C. R. Physical Review B, Vol. 65, Issue 19 https://doi.org/10.1103/PhysRevB.65.193407	journal	May 2002
Approaching the low-temperature limit in nucleation and two-dimensional growth of fcc (100) metal films Ag/Ag(100) Frank, S.; Wedler, H.; Behm, R. J. Physical Review B, Vol. 66, Issue 15 https://doi.org/10.1103/PhysRevB.66.155435	journal	October 2002
Sintering of two-dimensional nanoclusters in metal(100) homoepitaxial systems: Deviations from predictions of Mullins continuum theory Liu, Da-Jiang; Evans, J. W. Physical Review B, Vol. 66, Issue 16 https://doi.org/10.1103/PhysRevB.66.165407	journal	October 2002
Temperature dependence of island growth shapes during submonolayer deposition of Ag on Ag ( 111 ) Cox, Erik; Li, Maozhi; Chung, Po-Wen Physical Review B, Vol. 71, Issue 11 https://doi.org/10.1103/PhysRevB.71.115414	journal	March 2005
Exploration of complex multilayer film growth morphologies: STM analysis and predictive atomistic modeling for Ag on Ag(111) Li, Maozhi; Chung, P. -W.; Cox, E. Physical Review B, Vol. 77, Issue 3 https://doi.org/10.1103/PhysRevB.77.033402	journal	January 2008
Evolution of neck radius and relaxation of coalescing nanoparticles McCarthy, David N.; Brown, Simon A. Physical Review B, Vol. 80, Issue 6 https://doi.org/10.1103/PhysRevB.80.064107	journal	August 2009
Coalescence of Spheres by Surface Diffusion Eggers, Jens Physical Review Letters, Vol. 80, Issue 12 https://doi.org/10.1103/PhysRevLett.80.2634	journal	March 1998
Evolution of Far-From-Equilibrium Nanostructures Formed by Cluster-Step and Cluster-Cluster Coalescence in Metal Films Stoldt, C. R.; Cadilhe, A. M.; Jenks, C. J. Physical Review Letters, Vol. 81, Issue 14 https://doi.org/10.1103/PhysRevLett.81.2950	journal	October 1998
Changing Shapes in the Nanoworld Combe, Nicolas; Jensen, Pablo; Pimpinelli, Alberto Physical Review Letters, Vol. 85, Issue 1 https://doi.org/10.1103/PhysRevLett.85.110	journal	July 2000
Evolution of Two-Dimensional Wormlike Nanoclusters on Metal Surfaces Pai, Woei Wu; Wendelken, John F.; Stoldt, C. R. Physical Review Letters, Vol. 86, Issue 14 https://doi.org/10.1103/PhysRevLett.86.3088	journal	April 2001
Instability Driven Fragmentation of Nanoscale Fractal Islands Bréchignac, C.; Cahuzac, Ph.; Carlier, F. Physical Review Letters, Vol. 88, Issue 19 https://doi.org/10.1103/PhysRevLett.88.196103	journal	April 2002
Growth of nanostructures by cluster deposition: Experiments and simple models Jensen, Pablo Reviews of Modern Physics, Vol. 71, Issue 5 https://doi.org/10.1103/RevModPhys.71.1695	journal	October 1999
Nucleation Barrier for Volume-Conserving Shape Changes of Faceted Crystals Mullins, William W.; Rohrer, Gregory S. Journal of the American Ceramic Society, Vol. 83, Issue 1 https://doi.org/10.1111/j.1151-2916.2000.tb01173.x	journal	January 2000
High-Resolution EM of Colloidal Nanocrystal Growth Using Graphene Liquid Cells Yuk, Jong Min; Park, Jungwon; Ercius, Peter Science, Vol. 336, Issue 6077 https://doi.org/10.1126/science.1217654	journal	April 2012
Single-particle mapping of nonequilibrium nanocrystal transformations Ye, Xingchen; Jones, Matthew R.; Frechette, Layne B. Science, Vol. 354, Issue 6314 https://doi.org/10.1126/science.aah4434	journal	November 2016
Curvature Driven Interface Evolution Garcke, Harald Jahresbericht der Deutschen Mathematiker-Vereinigung, Vol. 115, Issue 2 https://doi.org/10.1365/s13291-013-0066-2	journal	July 2013
The heat equation shrinks embedded plane curves to round points Grayson, Matthew A. Journal of Differential Geometry, Vol. 26, Issue 2 https://doi.org/10.4310/jdg/1214441371	journal	January 1987
Nonequilibrium Kinetic Study of Sintering of Dispersed Nanoparticles Gorshkov, Vyacheslav; Kuzmenko, Vasily; Privman, Vladimir arXiv https://doi.org/10.48550/arxiv.1311.0931	text	January 2013
Instability driven fragmentation of nanoscale fractal islands Brechignac, C.; Cahuzac, Ph.; Carlier, F. arXiv https://doi.org/10.48550/arxiv.cond-mat/0204327	text	January 2002
Kinetics of shape equilibration for two-dimensional islands Jensen, Pablo; Combe, Nicolas; Larralde, Hernán arXiv https://doi.org/10.48550/arxiv.cond-mat/9902081	text	January 1999

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