Molecular dynamics simulation of the melting processes of core–shell and pure nanoparticles

References

• Boettcher SW, Strandwitz NC, Schierhorn M, Lock N, Lonergan MC, Stucky GD. Tunable electronic interfaces between bulk semiconductors and ligand-stabilized nanoparticle assemblies. Nat Mater. 2007;6:592–596.
   PubMed Web of Science ®Google Scholar
• Nakanish H, Walker DA, Bishop KJM, Wesson PJ, Yan Y, Soh S, Swaminathan S, Grzybowski BA. Dynamic internal gradients control and direct electric currents within nanostructured materials. Nat Nanotechnol. 2011;6:740–746.
   PubMed Web of Science ®Google Scholar
• Park JH, Gu L, Maltzahn G, Ruoslahti E, Bhatia SH, Sailor MJ. Biodegradable luminescent porous silicon nanoparticles for in vivo applications. Nat Mater. 2009;8:331–336.
   PubMed Web of Science ®Google Scholar
• Valencia PM, Farokhzad OC, Karnik R, Langer R. Microfluidic technologies for accelerating the clinical translation of nanoparticles. Nat Nanotechnol. 2012;7:623–629.
   PubMed Web of Science ®Google Scholar
• Bakr OM, Amendola V, Aikens CM, Wenseleers W, Li R, Dal Negro L, Schatz GC, Stellacci F. Silver nanoparticles with broad multiband linear optical adsorption. Angew Chem Int Ed. 2009;48:5921–5926.
   PubMed Web of Science ®Google Scholar
• Fu YH, Kuznetsov AI, Miroshnichenko AE, Yu YF, Luk'yanchuk B. Directional visible light scattering by silicon nanoparticles. Nat Commun. 2013;4:1527.
   PubMed Web of Science ®Google Scholar
• Lee H, Habas SE, Somorjai GA, Yang P. Localized Pd overgrowth on cubic Pt nanocrystals for enhanced electrocatalytic oxidation of formic acid. J Am Chem Soc. 2008;130:5406–5407.
   PubMed Web of Science ®Google Scholar
• Yasuoka T, Miyamura H, Kobayashi S. Polymer-incarcerated chiral Rh/Ag nanoparticles for asymmetric 1,4-addition reactions of arylboronic acids to enones: remarkable effects of bimetallic structure on activity and metal leaching. J Am Chem Soc. 2013;134:16963–16966.
   Web of Science ®Google Scholar
• Cui CH, Gan L, Heggen M, Rudi S, Strasser P. Compositional segregation in shaped Pt alloy nanoparticles and their structural behaviour during electrocatalysis. Nat Mater. 2013;12:765–771.
   PubMed Web of Science ®Google Scholar
• Andolina CM, Dewar AC, Smith AM, Marbella LE, Hartmann MJ, Millstone JE. Photoluminescent gold–copper nanoparticle alloys with composition-tunable near-infrared emission. J Am Chem Soc. 2013;135:5266–5269.
   PubMed Web of Science ®Google Scholar
• Cargnello M, Wieder NL, Montini T, Gorte RJ, Sornasiero P. Synthesis of dispersible Pd@CeO2 core–shell nanostructures by self-assembly. J Am Chem Soc. 2010;132:1402–1409.
   PubMed Web of Science ®Google Scholar
• Kim BY, Shim IB, Araci ZO, Saavedra SS, Monti OLA, Armstrong NR, Sahoo R, Srivastava DN, Pyun J. Synthesis and colloidal polymerization of ferromagnetic Au–Co nanoparticles into Au–Co3O4 nanowires. J Am Chem Soc. 2010;132:3234–3235.
   PubMed Web of Science ®Google Scholar
• Serpell CJ, Cookson J, Ozkaya D, Beer PD. Core@Shell bimetallic nanoparticle synthesis via anion coordination. Nat Chem. 2011;3:478–483.
   PubMed Web of Science ®Google Scholar
• Wang X, Liu D, Song S, Zhang H. Pt@CeO2 Multicore@Shell self-assembled nanospheres: clean synthesis, structure optimization, and catalytic applications. J Am Chem Soc. 2013;135:15864–15872.
   PubMed Web of Science ®Google Scholar
• Chaudhuri RG, Paria S. Core/shell nanoparticles: classes, properties, synthesis mechanisms, characterization, and applications. Chem Rev. 2012;112:2373–2433.
   PubMed Web of Science ®Google Scholar
• Yang Z, Yang X, Xu Z. Molecular dynamics simulation of the melting behavior of Pt–Au nanoparticles with core–shell structure. J Phys Chem. 2008;112:4937–4947.
   Web of Science ®Google Scholar
• Huang R, Wen YH, Zhu ZZ, Sun SG. Two-stage melting in core–shell nanoparticles: an atomic-scale perspective. J Phys Chem. 2012;116:11837–11841.
   Web of Science ®Google Scholar
• Wen YH, Huang R, Li C, Zhu ZZ, Sun SG. Enhanced thermal stability of Au@Pt nanoparticles by tuning shell thickness: insights from atomistic simulations. J Mater Chem. 2012;22:7380–7386.
   Web of Science ®Google Scholar
• Sutton AP, Chen J. Long-range Finnis–Sinclair potentials. Philos Mag Lett. 1990;61:139–146.
   Web of Science ®Google Scholar
• Rafii-Tabar H, Sutton AP. Long-range Finnis–Sinclair potentials for F.C.C metallic alloys. Philos Mag Lett. 1991;63:217–224.
   Web of Science ®Google Scholar
• Alavi S, Thompson DL. Molecular dynamics simulations of the melting of aluminum nanoparticles. J Phys Chem. 2006;110:1518–1523.
   PubMed Web of Science ®Google Scholar
• Koh SJA, Lee HP, Lu C, Cheng QH. Molecular dynamics simulation of a solid platinum nanowire under uniaxial tensile strain: temperature and stain-rate effects. Phys Rev B. 2005;72:085414.
   Web of Science ®Google Scholar
• Miao L, Bhethanabotla VR, Joseph B. Melting of Pd clusters and nanowires: a comparison study using molecular dynamics simulation. Phys Rev B. 2005;72:134109.
   Web of Science ®Google Scholar
• Doye JPK, Wales DJ. Global minima for transition metal clusters described by Sutton–Chen potentials. New J Chem. 1998;22:733–744.
   Web of Science ®Google Scholar
• Sankaranarayanan SKRS, Bhethanabotla VR, Joseph B. Molecular dynamics simulation study of phase transformations in transition bimetallic nanowires. J Phys Chem. 2007;111:2430–2439.
   Web of Science ®Google Scholar
• Finnis MW, Sinclair JE. A simple empirical N-body potential for transition metals. Philos Mag. 1984;50:45–55.
   Web of Science ®Google Scholar
• Çağin T, Kimura Y, Qi Y, Li H, Ikeda H, Johnsonb WL, Goddard WA III. Calculation of mechanical, thermodynamic and transport properties of metallic glass formers. Mater Res Soc Symp Proc. 1999;554:43–48.
   Google Scholar
• Leach AR. Molecular modelling: principles and applications. London: Prentice-Hall; 2001.
   Google Scholar
• Nosé S. A unified formulation of the constant temperature molecular-dynamics methods. J Chem Phys. 1984;81:511–519.
   Web of Science ®Google Scholar
• Hoover WG. Canonical dynamics: equilibrium phase–space distributions. Phys Rev A. 1985;31:1695–1697.
   PubMed Web of Science ®Google Scholar
• Todorov IT, Smith W, Trachenko K, Dove MT. DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. J Mater Chem. 2006;16:1911–1918.
   Web of Science ®Google Scholar
• Lindemann FA. The calculation of molecular vibration frequencies. Physik. 1910;11:609–612.
   Google Scholar
• Zhang K, Stocks GM, Zhong J. Melting and premelting of carbon nanotubes. Nanotechnology. 2007;18:285703.
   Web of Science ®Google Scholar
• Lai SL, Guo JY, Petrova V, Ramanath G, Allen LH. Size-dependent melting properties of small tin particles: nanocalorimetric measurements. Phys Rev Lett. 1996;77:99–102.
   PubMed Web of Science ®Google Scholar
• Hosokawa M, Nogi K, Naito M, Yokoyama T. Nanoparticle technology handbook. 2nd ed. Amsterdam: Elsevier; 2012.
   Google Scholar