Abstract
In this study, the classical molecular dynamics simulations in canonical ensemble conditions (NVT) were used to investigate the dynamical properties of bimetallic Co–Au nanoalloy clusters with the interatomic interactions modeled by Gupta many-body potential. Global optimizations were performed using basin-hopping algorithm for all compositions of 147 atom Co–Au bimetallic clusters. A structure based on icosahedron was obtained for the majority of the compositions. Structural analysis results showed that lower surface and cohesive energy of Au atoms give rise to Au atoms on the surface sites preferably. The global minimum structures were taken as the initial configurations for MD simulations. We obtained caloric curves and also Lindemann parameters to investigate melting transitions. In general, the melting temperatures were fluctuated around 675 K for Au-rich compositions and 750 K for Co-rich compositions.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Ackland GJ, Jones AP (2006) Applications of local crystal structure measures in experiment and simulation. Phys Rev B 73:054104. https://doi.org/10.1103/PhysRevB.73.054104
Aghajani M, Javad Hashemifar S, Akbarzadeh H (2014) First-principles insights into interaction of au with small Co clusters. Phys E Low-Dimensional Syst Nanostructures 62:64–70. https://doi.org/10.1016/j.physe.2014.04.025
Akbarzadeh H, Abbaspour M (2017) Different morphologies of aluminum nanoclusters: effect of pressure on solid-liquid phase transition of the nanoclusters using molecular dynamics simulations. J Mol Liq 230:20–23. https://doi.org/10.1016/j.molliq.2016.12.117
Akbarzadeh H, Abbaspour M, Mehrjouei E (2017a) Competition between stability of icosahedral and cuboctahedral morphologies in bimetallic nanoalloys. Phys Chem Chem Phys 19:14659–14670. https://doi.org/10.1039/C7CP01081H
Akbarzadeh H, Mehrjouei E, Ramezanzadeh S, Izanloo C (2017b) Ni-Co bimetallic nanoparticles with core-shell, alloyed, and Janus structures explored by MD simulation. J Mol Liq 248:1078–1095. https://doi.org/10.1016/j.molliq.2017.10.135
Akbarzadeh H, Abbaspour M, Mehrjouei E (2018) Effect of systematic addition of the third component on the melting characteristics and structural evolution of binary alloy nanoclusters. J Mol Liq 249:412–419. https://doi.org/10.1016/j.molliq.2017.11.075
Arslan H (2008) Structures and energetic of palladium-cobalt binary clusters. Int J Mod Phys C 19:1243–1255. https://doi.org/10.1142/S0129183108012832
Arslan H, Garip AK, Johnston RL (2015) Theoretical study of the structures and chemical ordering of cobalt–palladium nanoclusters. Phys Chem Chem Phys 17:28311–28321. https://doi.org/10.1039/C5CP01029B
Baletto F, Ferrando R (2005) Structural properties of nanoclusters: energetic, thermodynamic, and kinetic effects. Rev Mod Phys 77:371–423. https://doi.org/10.1103/RevModPhys.77.371
Bao Y, Krishnan KM (2005) Preparation of functionalized and gold-coated cobalt nanocrystals for biomedical applications. J Magn Magn Mater 293:15–19
Bao Y, Calderon H, Krishnan KM (2007) Synthesis and characterization of magnetic-optical Co-Au core-shell nanoparticles. J Phys Chem C 111:1941–1944. https://doi.org/10.1021/jp066871y
Bhattarai N, Casillas G, Khanal S, et al (2013) Structure and composition of Au/Co magneto-plasmonic nanoparticles. MRS Commun 3:177–183. https://doi.org/10.1557/mrc.2013.30
Billas IM, Châtelain A, de Heer WA (1994) Magnetism from the atom to the bulk in iron, cobalt, and nickel clusters. Science 265:1682–1684. https://doi.org/10.1126/science.265.5179.1682
Bochicchio D, Ferrando R (2013) Morphological instability of core-shell metallic nanoparticles. Phys Rev B - Condens Matter Mater Phys 87:1–13. https://doi.org/10.1103/PhysRevB.87.165435
Bondi JF, Misra R, Ke X, et al (2010) Optimized synthesis and magnetic properties of intermetallic Au 3Fe1-x, Au3Co1-x, and Au 3Ni1-x nanoparticles. Chem Mater 22:3988–3994. https://doi.org/10.1021/cm100705c
Borel JP (1981) Thermodynamical size effect and the structure of metallic clusters. Surf Sci 106:1–9. https://doi.org/10.1016/0039-6028(81)90173-4
Chen F, Li ZY, Johnston RL (2011) Surface reconstruction precursor to melting in Au309 clusters. AIP Adv 1:32105. https://doi.org/10.1063/1.3613650
Cheng D, Huang S, Wang W (2006) Thermal behavior of core-shell and three-shell layered clusters: melting of Cu1 Au54 and Cu12 Au43. Phys Rev B - Condens Matter Mater Phys 74:1–11. https://doi.org/10.1103/PhysRevB.74.064117
Cheng D, Wang W, Huang S (2008) Melting phenomena: effect of composition for 55-atom Ag-Pd bimetallic clusters. Phys Chem Chem Phys 10:2513–2518. https://doi.org/10.1039/b800630j
Chithrani BD, Ghazani AA, Chan WCW (2006) Determining the size and shape dependence of gold nanoparticle uptake into mammalian cells. Nano Lett 6:662–668. https://doi.org/10.1021/nl052396o
Cho SJ, Kauzlarich SM, Olamit J, Liu K, Grandjean F, Rebbouh L, Long GJ (2004) Characterization and magnetic properties of core/shell structured Fe/Au nanoparticles. J Appl Phys 95:6804–6806. https://doi.org/10.1063/1.1676033
Cleri F, Rosato V (1993) Tight-binding potentials for transition metals and alloys. Phys Rev B 48:22–33. https://doi.org/10.1103/PhysRevB.48.22
Cushing B (2004) Synthesis and magnetic properties of Au-coated amorphous Fe20Ni80 nanoparticles. J Phys Chem Solids 65:825–829. https://doi.org/10.1016/j.jpcs.2003.11.027
Doye JPK, Wales DJ (1997) Structural consequences of the range of the interatomic potential a menagerie of clusters. J Chem Soc Faraday Trans 93:4233–4243. https://doi.org/10.1039/a706221d
Dupuis V, Khadra G, Hillion A, Tamion A, Tuaillon-Combes J, Bardotti L, Tournus F (2015) Intrinsic magnetic properties of bimetallic nanoparticles elaborated by cluster beam deposition. Phys Chem Chem Phys 17:27996–28004. https://doi.org/10.1039/c5cp00943j
Faken D, Jonsson H (1994) Systematic analysis of local atomic structure combined with 3D computer graphics. Comput Mater Sci 2:279–286
Ferrando R, Jellinek J, Johnston RL (2008) Nanoalloys: from theory to applications of alloy clusters and nanoparticles. Chem Rev 108:845–910. https://doi.org/10.1021/cr040090g
Garip AK (2018) A molecular dynamics study: structures and thermal stability of Pd m Pt (13- m ) Ag 42 ternary nanoalloys. Int J Mod Phys C S0129183118500845. doi: https://doi.org/10.1142/S0129183118500845
Gonzalez RI, Garcia G, Ramirez R, et al (2011) Temperature-dependent properties of 147- and 309-atom iron-gold nanoclusters. Phys Rev B - Condens Matter Mater Phys 83:. doi: https://doi.org/10.1103/PhysRevB.83.155425
Goyhenex C, Bulou H, Deville JP, Tréglia G (1999) Pt/Co (0001) superstructures in the submonolayer range: a tight-binding quenched-molecular-dynamics study. Phys Rev B 60:2781–2788. https://doi.org/10.1103/PhysRevB.60.2781
Harb M, Rabilloud F, Simon D (2010) Structural, electronic, magnetic and optical properties of icosahedral silver-nickel nanoclusters. Phys Chem Chem Phys 12:4246–4254. https://doi.org/10.1039/b912971e
Honeycutt JD, Andersen HC (1987) Molecular dynamics study of melting and freezing of small Lennard-Jones clusters. J Phys Chem 91:4950–4963. https://doi.org/10.1021/j100303a014
Kayal S, Ramanujan RV (2010) Anti-cancer drug loaded iron–gold core–shell nanoparticles (Fe@Au) for magnetic drug targeting. J Nanosci Nanotechnol 10:5527–5539. https://doi.org/10.1166/jnn.2010.2461
Kong Y, Kong LT, Liu BX (2006) First-principles calculations of the structural stability and magnetic property of the metastable phases in the equilibrium immiscible Co-Au system. J Phys Condens Matter 18:4345–4353. https://doi.org/10.1088/0953-8984/18/17/020
Lee MS, Chacko S, Kanhere DG (2005a) First-principles investigation of finite-temperature behavior in small sodium clusters. J Chem Phys 123:164310. https://doi.org/10.1063/1.2076607
Lee W, Kim MG, Choi J, Park JI, Ko SJ, Oh SJ, Cheon J (2005b) Redox - transmetalation process as a generalized synthetic strategy for core - shell magnetic nanoparticles. J Am Chem Soc 127:16090–16097. https://doi.org/10.1021/JA053659J
Li M, Cheng D (2013) Molecular dynamics simulation of the melting behavior of crown-jewel structured Au-Pd nanoalloys. J Phys Chem C 117:18746–18751. https://doi.org/10.1021/jp4062835
Lin J, Zhou W, Kumbhar A, Wiemann J, Fang J, Carpenter EE, O'Connor CJ (2001) Gold-coated Iron (Fe@Au) nanoparticles: synthesis, characterization, and magnetic field-induced self-assembly. J Solid State Chem 159:26–31. https://doi.org/10.1006/jssc.2001.9117
Löwen H (1994) Melting, freezing and colloidal suspensions. Phys Rep 237:249–324
Marbella LE, Andolina CM, Smith AM, et al (2014) Gold-cobalt nanoparticle alloys exhibiting tunable compositions, near-infrared emission, and high T2 relaxivity. Adv Funct Mater 24:6532–6539. https://doi.org/10.1002/adfm.201400988
Mayoral A, Mejía-Rosales S, Mariscal MM, Pérez-Tijerina E, José-Yacamán M (2010) The Co-Au interface in bimetallic nanoparticles: a high resolution STEM study. Nanoscale 2:2647–2651. https://doi.org/10.1039/c0nr00498g
Mayoral A, Llamosa D, Huttel Y (2015) A novel Co@Au structure formed in bimetallic core@shell nanoparticles. Chem Commun 51:8442–8445. https://doi.org/10.1039/C5CC00774G
Molayem M, Grigoryan VG, Springborg M (2011) Theoretical determination of the most stable structures of Ni m Ag n bimetallic nanoalloys. J Phys Chem C 115:7179–7192. https://doi.org/10.1021/jp1094678
Murray RW (2008) Nanoelectrochemistry: metal nanoparticles, nanoelectrodes, and nanopores. Chem Rev 108:2688–2720
Nel AE, Mädler L, Velegol D, Xia T, Hoek EMV, Somasundaran P, Klaessig F, Castranova V, Thompson M (2009) Understanding biophysicochemical interactions at the nano–bio interface. Nat Mater 8:543–557. https://doi.org/10.1038/nmat2442
Noya EG, Doye JPK, Wales DJ, Aguado A (2007) Geometric magic numbers of sodium clusters: interpretation of the melting behaviour. Eur Phys J D 43:57–60. https://doi.org/10.1140/epjd/e2007-00092-x
Palomares-Baez JP, Panizon E, Ferrando R (2017) Nanoscale effects on phase separation. Nano Lett 17(9):5394–5401. https://doi.org/10.1021/acs.nanolett.7b01994
Park J-I, Cheon J (2001) Synthesis of “ solid solution ” and “core-shell” type cobalt - platinum magnetic nanoparticles via transmetalation reactions. J Am Chem Soc 123:5743–5746. https://doi.org/10.1021/ja0156340
Park JI, Kim MG, Jun YW et al (2004) Characterization of superpararnagnetic “core-shell” nanoparticles and monitoring their anisotropic phase transition to ferromagnetic “solid solution” nanoalloys. J Am Chem Soc 126:9072–9078. https://doi.org/10.1021/Ja049649k
Pittaway F, Paz-Borbón LO, Johnston RL, Arslan H, Ferrando R, Mottet C, Barcaro G, Fortunelli A (2009) Theoretical studies of palladium-gold nanoclusters: Pd-Au clusters with up to 50 atoms. J Phys Chem C 113:9141–9152. https://doi.org/10.1021/jp9006075
Rapallo A, Oviedo O, Luduen M et al (2012) Thermal properties of Co / Au nanoalloys and comparison of Di ff erent computer simulation techniques. J Phys Chem C 116:17210–17218. https://doi.org/10.1021/jp302001c
Rives S, Catherinot A, Dumas-Bouchiat F, Champeaux C, Videcoq A, Ferrando R (2008) Growth of Co isolated clusters in the gas phase: experiment and molecular dynamics simulations. Phys Rev B 77:85407. https://doi.org/10.1103/PhysRevB.77.085407
Sargolzaei M, Opahle I, Richter M (2006) Spin and orbital magnetism of Au 3 Co: Density functional calculations. In: Physica Status Solidi (B) Basic Research. pp 286–289
Schiøtz J, Vegge T, Di Tolla F, Jacobsen KW (1999) Atomic-scale simulations of the mechanical deformation of nanocrystalline metals. Phys Rev B 60:11971–11983. https://doi.org/10.1103/PhysRevB.60.11971
Seo WS, Lee JH, Sun X, Suzuki Y, Mann D, Liu Z, Terashima M, Yang PC, McConnell MV, Nishimura DG, Dai H (2006) FeCo/graphitic-shell nanocrystals as advanced magnetic-resonance-imaging and near-infrared agents. Nat Mater 5:971–976. https://doi.org/10.1038/nmat1775
Shibuta Y, Suzuki T (2007) Melting and nucleation of iron nanoparticles: a molecular dynamics study. Chem Phys Lett 445:265–270. https://doi.org/10.1016/j.cplett.2007.07.098
Storhoff JJ, Mirkin CA (1999) Programmed materials synthesis with DNA. Chem Rev 99:1849–1862. https://doi.org/10.1021/cr970071p
Stukowski A (2010) Visualization and analysis of atomistic simulation data with OVITO-the open visualization tool. Model Simul Mater Sci Eng 18:015012. https://doi.org/10.1088/0965-0393/18/1/015012
Stukowski A (2012) Structure identification methods for atomistic simulations of crystalline materials. Model Simul Mater Sci Eng 20:45021–45015. https://doi.org/10.1088/0965-0393/20/4/045021
Subbaraman R, Sankaranarayanan SKRS (2011) Effect of Ag addition on the thermal characteristics and structural evolution of Ag-Cu-Ni ternary alloy nanoclusters: atomistic simulation study. Phys Rev B - Condens Matter Mater Phys 84:1–16. https://doi.org/10.1103/PhysRevB.84.075434
Vargas A, Santarossa G, Iannuzzi M, Baiker A (2009) Fluxionality of gold nanoparticles investigated by born-Oppenheimer molecular dynamics. Phys Rev B - Condens Matter Mater Phys 80:. doi: https://doi.org/10.1103/PhysRevB.80.195421
Vasquez Y, Luo Z, Schaak RE (2008) Low-temperature solution synthesis of the non-equilibrium ordered intermetallic compounds Au3Fe, Au3Co, and Au3Ni as nanocrystals. J Am Chem Soc 130:11866–11867. https://doi.org/10.1021/ja804858u
Verlet L (1967) Computer “experiments” on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules. Phys Rev 159:98–103. https://doi.org/10.1103/PhysRev.159.98
Wales DJ, Scheraga HA (1999) Global optimization of clusters, crystals, and biomolecules. Science 285:1368–1372. https://doi.org/10.1126/science.285.5432.1368
Wen YH, Zhang Y, Zheng JC, Zhu ZZ, Sun SG (2009) Orientation-dependent structural transition and melting of Au nanowires. J Phys Chem C 113:20611–20617. https://doi.org/10.1021/jp906393v
Wen Y-H, Huang R, Zeng X-M, Shao GF, Sun SG (2014) Tetrahexahedral Pt–Pd alloy nanocatalysts with high-index facets: an atomistic perspective on thermodynamic and shape stabilities. J Mater Chem A 2:1375–1382. https://doi.org/10.1039/C3TA14085G
Xu YH, Wang JP (2008) Direct gas-phase synthesis of heterostructured nanoparticles through phase separation and surface segregation. Adv Mater 20:994–999. https://doi.org/10.1002/adma.200602895
Yano K, Nandwana V, Chaubey GS, et al (2009) Synthesis and characterization of magnetic FePt / Au core / shell nanoparticles. 13088–13091
Zhou Z-Y, Tian N, Li J-T, Broadwell I, Sun SG (2011) Nanomaterials of high surface energy with exceptional properties in catalysis and energy storage. Chem Soc Rev 40:4167–4185
Funding
Support was from Bülent Ecevit University Scientific Research Projects Coordinatorship foundation with the project code 2016-22794455-02.
Author information
Authors and Affiliations
Corresponding author
Ethics declarations
Conflict of interest
The authors declare that they have no conflict of interest.
Additional information
Publisher’s note
Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.
Rights and permissions
About this article
Cite this article
Arslan, H., Garip, A.K. & Taran, S. A molecular dynamics study: structural and thermal evolution of 147 atom ComAun nanoalloys. J Nanopart Res 21, 130 (2019). https://doi.org/10.1007/s11051-019-4568-4
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11051-019-4568-4