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Amorphicity and structural changes in binary clusters

  • José Manuel Cabrera-TrujilloEmail author
  • Juan Martín Montejano-Carrizales
  • César G. Galván
Regular Article
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Abstract

Based on the structural and energetic properties of an atomistic cluster a method to measure the degree of amorphousness of the cluster is proposed. The proposed method is applied to gold-copper nanoalloys with sizes of 38, 55, 365, 933 atoms, and with structural and energetic properties obtained through molecular dynamics simulation and the Gupta potential model. Results show that structures with a low degree of amorphousness have perfect or distorted geometries which are fully identified as Mackay icosahedron, truncated octahedron, pancake, or fcc, while those with a high degree of amorphousness are also fully identified as amorphous, in agreement with results reported in the literature. The proposed method should be a promising tool to easily identify how ordered or disordered an atomistic cluster is, as well as for the easily identification of the local environment of the core or surface atoms of the cluster, among others.

Graphical abstract

Keywords

Mesoscopic and Nanoscale Systems 

References

  1. 1.
    R. Ferrando, J. Jellinek, R.L. Johnston, Chem. Rev. 108, 845 (2008) CrossRefGoogle Scholar
  2. 2.
    B. Corain, G. Schmid, N. Toshima, Metal nanoclusters in catalysis and materials science: the issue of size control (Elsevier, 2011) Google Scholar
  3. 3.
    M. Haruta, in Metal Nanoclusters in Catalysis and Materials Science: The Issue of Size Control, edited by B. Corain, G. Schmid, N. Toshima (Elsevier, Amsterdam, The Netherlands, 2008), pp. 183–199 Google Scholar
  4. 4.
    N. Toshima, H. Yan, Y. Shiraishi, in Metal Nanoclusters in Catalysis and Materials Science: The Issue of Size Control, edited by B. Corain, G. Schmid, N. Toshima (Elsevier, Amsterdam, The Netherlands, 2008), pp. 49–76 Google Scholar
  5. 5.
    F. Baletto, R. Ferrando, Rev. Mod. Phys. 77, 371 (2005) ADSCrossRefGoogle Scholar
  6. 6.
    E. Ringe, R. Van Duyne, L. Marks, Nano Lett. 11, 3399 (2011) ADSCrossRefGoogle Scholar
  7. 7.
    L. Marks, Rep. Prog. Phys. 57, 603 (1994) ADSCrossRefGoogle Scholar
  8. 8.
    Y.H. Chui, R.J. Rees, I.K. Snook, B. O’Malley, S.P. Russo, J. Chem. Phys. 125, 114703 (2006) ADSCrossRefGoogle Scholar
  9. 9.
    C. Kittel, Introduction to Solid State Physics, 8th edn. (John Wiley & Sons, Inc, 2005) Google Scholar
  10. 10.
    G. Schmid, in Metal Nanoclusters in Catalysis and Materials Science: The Issue of Size Control, edited by B. Corain, G. Schmid, N. Toshima (Elsevier, Amsterdam, The Netherlands, 2008), pp. 3–20 Google Scholar
  11. 11.
    J.M. Cabrera-Trujillo, J.M. Montejano-Carrizales, F. Aguilera-Granja, Á. Posada-Amarillas, Eur. Phys. J. D 69, 167 (2015) ADSCrossRefGoogle Scholar
  12. 12.
    C.L. Kelchner, S. Plimpton, J. Hamilton, Phys. Rev. B 58, 11085 (1998) ADSCrossRefGoogle Scholar
  13. 13.
    C.G. Galván, J.M. Cabrera-Trujillo, I.J. Hernández-Hernández, L.A. Pérez, Int. J. Mod. Phys. C 28, 1750048 (2017) ADSCrossRefGoogle Scholar
  14. 14.
    S. Plimpton, J. Comput. Phys. 117, 1 (1995) ADSCrossRefGoogle Scholar
  15. 15.
    X. Lai, R. Xu, W. Huang, J. Chem. Phys. 135, 164109 (2011) ADSCrossRefGoogle Scholar
  16. 16.
    J.Q. Goh, J. Akola, R. Ferrando, J. Phys. Chem. C 121, 10809 (2017) CrossRefGoogle Scholar
  17. 17.
    M.P. Allen, D.J. Tildesley, Computer simulation of liquids (Oxford University Press, 2017) Google Scholar
  18. 18.
    N. Salles, O. Politano, E. Amzallag, R. Tétot, Comput. Mater. Sci. 111, 181 (2016) CrossRefGoogle Scholar
  19. 19.
    P.J. Hsu, S.K. Lai, J. Chem. Phys. 124, 044711 (2006) ADSCrossRefGoogle Scholar
  20. 20.
    X. Wu, W. Cai, X. Shao, J. Comput. Chem. 30, 1992 (2009) CrossRefGoogle Scholar
  21. 21.
    G. Rossi, A. Rapallo, C. Mottet, A. Fortunelli, F. Baletto, R. Ferrando, Phys. Rev. Lett. 93, 105503 (2004) ADSCrossRefGoogle Scholar

Copyright information

© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  • José Manuel Cabrera-Trujillo
    • 1
    Email author
  • Juan Martín Montejano-Carrizales
    • 2
  • César G. Galván
    • 1
  1. 1.Facultad de Ciencias, Universidad Autónoma de San Luis PotosíSan Luis PotosíMexico
  2. 2.Instituto de Física, Universidad Autónoma de San Luis PotosíSan Luis PotosíMexico

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