Competition between icosahedral motifs in AgCu, AgNi, and AgCo nanoalloys: A combined atomistic-DFT study

Journal of Physical Chemistry C

Volumn 117, Issue 49, 2013, Pages 26405-26413

  Laasonen, Kari ^a   Panizon, Emanuele ^b   Bochicchio, Davide ^b   Ferrando, Riccardo ^b  

^a AALTO UNIVERSITY   (Finland)

^b UNIVERSITY OF GENOA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC VACANCIES; ATOMISTIC MODELING; BINARY CLUSTERS; CHEMICAL ORDER; CORE-SHELL NANOPARTICLES; DFT CALCULATION; LARGE-CORE SIZE; SPIN STRUCTURES;

DENSITY FUNCTIONAL THEORY; NANOPARTICLES; SHELLS (STRUCTURES);

SILVER;

EID: 84890486323     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp410379u     Document Type: Article

References (61)

1. Ferrando, R.; Jellinek, J.; Johnston, R. L. Nanoalloys: From theory to applications of alloy clusters and nanoparticles Chem. Rev. (Washington, DC) 2008, 108, 845-910
2. Gaudry, M.; Cottancin, E.; Pellarin, M.; Lermé, J.; Arnaud, L.; Huntzinger, J. R.; Vialle, J. L.; Broyer, M.; Rousset, J. L.; Treilleux, M.; Mélinon, P. Size and composition dependence in the optical properties of mixed (transition metal/noble metal) embedded clusters Phys. Rev. B 2003, 67, 155409
3. Weissker, H.-C.; Mottet, C. Optical properties of pure and core-shell noble-metal nanoclusters from TDDFT: The influence of the atomic structure Phys. Rev. B 2011, 84, 165443
4. Logsdail, A. J.; Johnston, R. L. J. Phys. Chem. C 2012, 116, 23616
5. Lima, F. H. B.; de Castro, J. F. R.; Ticianelli, E. A. Silver-cobalt bimetallic particles for oxygen reduction in alkaline media J. Power Sources 2006, 161, 806-812
6. Shin, K.; Kim, D. H.; Yeo, S. C.; Lee, H. M. Structural stability of AgCu bimetallic nanoparticles and their application as a catalyst: A DFT study Catal. Today 2012, 185, 94-98
7. Kim, S. J.; Stach, E. A.; Handwerker, C. A. Fabrication of conductive interconnects by Ag migration in Cu-Ag core-shell nanoparticles Appl. Phys. Lett. 2010, 96, 144101
8. Voyles, P. M.; Muller, D. A.; Grazul, J. L.; Citrin1, P. H.; Gossmann, H.-J. L. Atomic-scale imaging of individual dopant atoms and clusters in highly n-type bulk Si Nature 2002, 416, 826-829
9. Cazayous, M.; Langlois, C.; Oikawa, T.; Ricolleau, C.; Sacuto, A. Cu-Ag core-shell nanoparticles: A direct correlation between micro-Raman and electron microscopy Phys. Rev. B 2006, 73, 113402
10. Rossi, G.; Rapallo, A.; Mottet, C.; Fortunelli, A.; Baletto, F.; Ferrando, R. Magic polyicosahedral core-shell clusters Phys. Rev. Lett. 2004, 93, 105503
11. Baletto, F.; Mottet, C.; Ferrando, R. Growth of three-shell onionlike bimetallic nanoparticles Phys. Rev. Lett. 2003, 90, 135504
12. Janssens, E.; Neukermans, S.; Wang, X.; Veldeman, N.; Silverans, R.; Lievens, P. Stability patterns of transition metal doped silver clusters: Dopant- and size-dependent electron delocalization Eur. Phys. J. D 2005, 34, 23-27
13. Mariscal, M. M.; Dassie, S. A.; Leiva, E. P. M. Collision as a way of forming bimetallic nanoclusters of various structures and chemical compositions J. Chem. Phys. 2005, 123, 184505
14. Lequien, F.; Creuze, J.; Berthier, F.; Legrand, B. Superficial segregation in nanoparticles: From facets to infinite surfaces J. Chem. Phys. 2006, 125, 094707
15. 7 nanoalloy Phys. Rev. B 2008, 77, 195404
16. Delogu, F.; Arca, E.; Mulas, G.; Manai, G.; Shvets, I. Numerical investigation of the stability of Ag-Cu nanorods and nanowires Phys. Rev. B 2008, 78, 024103
17. Calvo, F.; Cottancin, E.; Broyer, M. Phys. Rev. B 2008, 77, 121406
18. Lequien, F.; Creuze, J.; Berthier, F.; Braems, I.; Legrand, B. Superficial segregation, wetting, and dynamical equilibrium in bimetallic clusters: A Monte Carlo study Phys. Rev. B 2008, 78, 075414
19. Lequien, F.; Creuze, J.; Berthier, F.; Legrand, B. Dynamical equilibrium in nanoalloys Faraday Discuss. 2008, 138, 105-117
20. Langlois, C.; Alloyeau, D.; Bouar, Y. L.; Loiseau, A.; Oikawa, T.; Mottet, C.; Ricolleau, C. Growth and structural properties of CuAg and CoPt bimetallic nanoparticles Faraday Discuss. 2008, 138, 375-391
21. Delfour, L.; Creuze, J.; Legrand, B. Exotic behavior of the outer shell of bimetallic nanoalloys Phys. Rev. Lett. 2009, 103, 205701
22. Martinez De La Hoz, J. M.; Tovar, R. C.; Balbuena, P. B. Size effect on the stability of Cu-Ag nanoalloys Mol. Simul. 2009, 35, 785-794
23. Wang, L. L.; Johnson, D. D. Predicted trends of core-shell preferences for 132 late transition-metal binary-alloy nanoparticles J. Am. Chem. Soc. 2009, 131, 14023-14029
24. Bochicchio, D.; Ferrando, R. Size-dependent transition to high-symmetry chiral structures in AgCu, AgCo, AgNi, and AuNi nanoalloys Nano Lett. 2010, 10, 4211-4216
25. Kilimis, D. A.; Papageorgiou, D. G. Structural and electronic properties of small bimetallic Ag-Cu clusters Eur. Phys. J. D 2010, 56, 189-197
26. Nunez, S.; Johnston, R. L. Structures and chemical ordering of small Cu-Ag clusters J. Phys. Chem. C 2010, 114, 13255-13266
27. 2 by instantaneous normal mode analysis and by isothermal Brownian-type molecular dynamics simulation J. Chem. Phys. 2011, 135, 094302
28. n bimetallic nanoalloys J. Phys. Chem. C 2011, 115, 7179-7192
29. n nanoalloys J. Phys. Chem. C 2011, 115, 22148-22162
30. Bochicchio, D.; Ferrando, R. Structure and thermal stability of AgCu chiral nanoparticles Eur. Phys. J. D 2012, 66, 115
31. Langlois, C.; Li, Z. Y.; Yuan, J.; Alloyeau, D.; Nelayah, J.; Bochicchio, D.; Ferrando, R.; Ricolleau, C. Transition from core-shell to Janus chemical configuration for bimetallic nanoparticles Nanoscale 2012, 4, 3381-3388
32. 34- Walesn (n = 0-34) nanoparticle family J. Phys. Chem. C 2012, 116, 281-291
33. Xiao, X.-Y. Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)(561) clusters Chin. Phys. B 2012, 21, 046102
34. Bochicchio, D.; Ferrando, R. Phys. Rev. B 2013, 87, 165435
35. Momin, T.; Bhowmick, A. Nanoscale alloying: A study in free Cu-Ag bimetallic clusters J. Alloys Compd. 2013, 559, 24-33
36. Mottet, C.; Rossi, G.; Baletto, F.; Ferrando, R. Single impurity effect on the melting of nanoclusters Phys. Rev. Lett. 2005, 95, 035501
37. Mackay, A. L. Acta Crystallogr. 1962, 15, 916
38. Harris, I. A.; Kidwell, R. S.; Northby, J. A. Structure of charged argon clusters formed in a free jet expansion Phys. Rev. Lett. 1984, 53, 2390
39. Mottet, C.; Tréglia, G.; Legrand, B. New magic numbers in metallic clusters: an unexpected metal dependence Surf. Sci. 1997, 383, L719
40. 60 J. Phys. Chem. C 2009, 113, 5035-5038
41. Conway, J. H.; Burgiel, H.; Goodman-Strass, C. The Symmetries of Things; Taylor and Francis Ltd.: New York, 2008.
42. Cyrot-Lackmann, F.; Ducastelle, F. Binding energies of transition-metal atoms adsorbed on a transition metal Phys. Rev. B 1971, 4, 2406
43. Rosato, V.; Guillopé, M.; Legrand, B. Thermodynamical and structural properties of f.c.c. transition metals using a simple tight-binding model Philos. Mag. A 1989, 59, 321
44. Gupta, R. P. Lattice relaxation at a metal surface Phys. Rev. B 1981, 23, 6265
45. Baletto, F.; Mottet, C.; Ferrando, R. Growth simulations of silver shells on copper and palladium nanoclusters Phys. Rev. B 2002, 66, 155420
46. core nanoclusters J. Comput. Theor. Nanosci. 2009, 6, 841
47. Wales, D. J.; Doye, J. P. K. Global optimization by basin-hopping and the lowest energy structures of Lennard-Jones clusters containing up to 110 atoms J. Phys. Chem. A 1997, 101, 5111-5116
48. Vitek, V.; Egami, T. Phys. Status Solidi B 1987, 144, 145
49. www.cp2k.org.
50. VandeVondele, J.; Krack, M.; Mohamed, F.; Parrinello, M.; Chassaing, T.; Hutter, J. Comput. Phys. Commun. 2005, 167, 103
51. Lippert, G.; Hutter, J.; Parrinello, M. Theor. Chem. Acc. 1999, 103, 124
52. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple Phys. Rev. Lett. 1996, 77, 3865
53. Becke, A. D. Phys. Rev. A 1988, 38, 3098
54. Goedecker, S.; Teter, M.; Hutter, J. Phys. Rev. B 1996, 56, 1703
55. Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. J. Chem. Phys. 2010, 132, 154104
56. Mortensen, J. J.; Hansen, L. B.; Jacobsen, K. W. Phys. Rev. B 2005, 71, 035109
57. Enkovaara, J. J. Phys.: Condens. Matter 2010, 22, 253202
58. Ashcroft, N. W.; Mermin, N. D. Solid State Physics; Holt, Rinehart and Winston: New York, 1976.
59. Bader, R. F. W. Atoms in Molecules-A Quantum Theory; Oxford University Press: Oxford, 1990.
60. Tang, W.; Sanville, E.; Henkelman, G. J. Phys.: Condens. Matter 2009, 21, 084204
61. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry; Dover Publications Inc.: New York, 1996.