Advertisement

Journal of Low Temperature Physics

, Volume 180, Issue 1–2, pp 29–36 | Cite as

Path Integral Monte Carlo Study Confirms a Highly Ordered Snowball in 4He Nanodroplets Doped with an Ar+ Ion

  • F. Tramonto
  • P. Salvestrini
  • M. Nava
  • D. E. Galli
Article

Abstract

By means of the Path Integral Monte Carlo method, we have performed a detailed microscopic study of 4He nanodroplets doped with an argon ion, Ar\(^+\), at \({T=0.5}\) K. We have computed density profiles, energies, dissociation energies, and characterized the local order around the ion for nanodroplets with a number of 4He atoms ranging from 10 to 64 and also 128. We have found the formation of a stable solid structure around the ion, a “snowball”, consisting of three concentric shells in which the 4He atoms are placed at the vertices of platonic solids: the first inner shell is an icosahedron (12 atoms); the second one is a dodecahedron with 20 atoms placed on the faces of the icosahedron of the first shell; the third shell is again an icosahedron composed of 12 atoms placed on the faces of the dodecahedron of the second shell. The “magic numbers” implied by this structure, 12, 32, and 44 helium atoms, have been observed in a recent experimental study (Bartl et al., J Phys Chem A 118:8050, 2014) of these complexes; the dissociation energy curve computed in the present work shows jumps in correspondence with those found in the nanodroplets abundance distribution measured in that experiment, strengthening the agreement between theory and experiment. The same structures were predicted in Galli et al. (J Phys Chem A 115:7300, 2011) in a study regarding Na+@4He\(_n\) when \(n>30\); a comparison between Ar+@4He\(_n\) and Na+@4He\(_n\) complexes is also presented.

Keywords

Helium droplets Ions in helium Snowball 

Notes

Acknowledgments

We acknowledge the CINECA and the Regione Lombardia award, under the LISA initiative, for the availability of high performance computing resources, and support. We acknowledge Prof. Olof Echt for bringing to our attention the results of Ref. [1].

References

  1. 1.
    P. Bartl, C. Leidlmair, S. Denifl, P. Scheier, O. Echt, J. Phys. Chem. A 118, 8050 (2014)CrossRefGoogle Scholar
  2. 2.
    D.E. Galli, D.M. Ceperley, L. Reatto, J. Phys. Chem. A 115, 7300 (2011)CrossRefGoogle Scholar
  3. 3.
    A.L. Fetter, in The Physics of Liquid Helium, Part I, ed. by K.H. Bennemann, J.B. Ketterson (Wiley, New York, 1976), p. 207Google Scholar
  4. 4.
    K.R. Atkins, Phys. Rev. 116, 1339 (1959)CrossRefADSGoogle Scholar
  5. 5.
    J.P. Toennies, A.F. Vilesov, Annu. Rev. Phys. Chem. 49, 1 (1998)CrossRefADSGoogle Scholar
  6. 6.
    M. Barranco, R. Guardiola, S. Hernández, R. Mayol, J. Navarro, M. Pi, J. Low Temp. Phys. 142, 1 (2006)CrossRefADSGoogle Scholar
  7. 7.
    J. Tiggesbaumker, F. Stienkemeier, Phys. Chem. Chem. Phys. 9, 4748 (2007)CrossRefGoogle Scholar
  8. 8.
    E. Lugovoj, J.P. Toennies, A.F. Vilesov, J. Chem. Phys. 112, 8217 (2000)CrossRefADSGoogle Scholar
  9. 9.
    S.A. Krasnokutski, F. Huisken, J. Phys. Chem. A 115, 7120 (2011)CrossRefGoogle Scholar
  10. 10.
    K.B. Whaley, in Advances in Molecular Vibrations and Collision Dynamics, vol. 3, ed. by J.M. Bowman, Z. Bačić (JAI Press, Stamford, 1998), p. 397Google Scholar
  11. 11.
    J.P. Toennies, A.F. Vilesov, K.B. Whaley, Phys. Today 54, 31 (2001)CrossRefGoogle Scholar
  12. 12.
    C. Callegari, K.K. Lehmann, R. Schmied, G. Scoles, J. Chem. Phys. 115, 10090 (2001)CrossRefADSGoogle Scholar
  13. 13.
    F. Stienkemeier, A.F. Vilesov, J. Chem. Phys. 115, 10119 (2001)CrossRefADSGoogle Scholar
  14. 14.
    M. Buzzacchi, D.E. Galli, L. Reatto, Phys. Rev. B 64, 094512 (2001)CrossRefADSGoogle Scholar
  15. 15.
    D.E. Galli, M. Buzzacchi, L. Reatto, J. Chem. Phys. 115, 10239 (2001)CrossRefADSGoogle Scholar
  16. 16.
    M. Rossi, M. Verona, D.E. Galli, L. Reatto, Phys. Rev. B 69, 212510 (2004)CrossRefADSGoogle Scholar
  17. 17.
    E. Coccia, E. Bodo, F. Marinetti, F.A. Gianturco, E. Yildrim, M. Yurtsever, E. Yurtsever, J. Chem. Phys. 126, 124319 (2007)CrossRefADSGoogle Scholar
  18. 18.
    S. Paolini, F. Ancilotto, F. Toigo, J. Chem. Phys. 126, 124317 (2007)CrossRefADSGoogle Scholar
  19. 19.
    E. Coccia, E. Bodo, F.A. Gianturco, EPL 82, 23001 (2008)CrossRefADSGoogle Scholar
  20. 20.
    T. Kojima, N. Kobayashi, Y. Kaneko, Z. Phys. D: Atoms Mol. Clust. 22, 645 (1992)CrossRefGoogle Scholar
  21. 21.
    B.E. Callicoatt, K. Förde, T. Ruchti, L. Jung, K.C. Janda, N. Halberstadt, J. Chem. Phys. 108, 9371 (1998)CrossRefADSGoogle Scholar
  22. 22.
    C.A. Brindle, M.R. Prado, K.C. Janda, N. Halberstadt, M. Lewerenz, J. Chem. Phys. 123, 064312 (2005)CrossRefADSGoogle Scholar
  23. 23.
    J.H. Kim, D.S. Peterka, C.C. Wang, D.M. Neumark, J. Chem. Phys. 124, 214301 (2006)CrossRefADSGoogle Scholar
  24. 24.
    F. Ferreira da Silva, P. Bartl, S. Denifl, O. Echt, T.D. Mark, P. Scheier, Phys. Chem. Chem. Phys. 11, 9791 (2009)CrossRefGoogle Scholar
  25. 25.
    A. Carrington, C.A. Leach, A.J. Marr, A.M. Shaw, M.R. Viant, J.M. Hutson, M.M. Law, J. Chem. Phys. 102, 2379 (1995)CrossRefADSGoogle Scholar
  26. 26.
    R. Ahlrichs, H.J. Böhm, S. Brode, K.T. Tang, J.P. Toennies, J. Chem. Phys. 88, 6290 (1988)CrossRefADSGoogle Scholar
  27. 27.
    R.A. Aziz, V.P.S. Nain, J.S. Carley, W.L. Taylor, G.T. McConville, J. Chem. Phys. 70, 4330 (1979)CrossRefADSGoogle Scholar
  28. 28.
    E.L. Pollock, D.M. Ceperley, Phys. Rev. B 36, 8343 (1987)CrossRefADSGoogle Scholar
  29. 29.
    D.M. Ceperley, Rev. Mod. Phys. 67, 279 (1995)CrossRefADSGoogle Scholar
  30. 30.
    M. Boninsegni, N. Prokof’ev, B. Svistunov, Phys. Rev. Lett. 96, 070601 (2006)CrossRefADSGoogle Scholar
  31. 31.
    M. Boninsegni, N.V. Prokof’ev, B.V. Svistunov, Phys. Rev. E 74, 036701 (2006)CrossRefADSGoogle Scholar
  32. 32.
    F. Mezzacapo, M. Boninsegni, Phys. Rev. Lett. 97, 045301 (2006)CrossRefADSGoogle Scholar
  33. 33.
    F. Mezzacapo, M. Boninsegni, Phys. Rev. A 75, 033201 (2007)CrossRefADSGoogle Scholar
  34. 34.
    R.E. Zillich, J.M. Mayrhofer, S.A. Chin, J. Chem. Phys. 132, 044103 (2010)CrossRefADSGoogle Scholar
  35. 35.
    L. An der Lan, P. Bartl, C. Leidlmair, R. Jochum, S. Denifl, O. Echt, P. Scheier, Chem. Eur. J. 18, 4411 (2012)CrossRefGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2014

Authors and Affiliations

  • F. Tramonto
    • 1
  • P. Salvestrini
    • 2
  • M. Nava
    • 3
  • D. E. Galli
    • 1
  1. 1.Dipartimento di FisicaUniversitá degli Studi di MilanoMilanItaly
  2. 2.CNR-IFN - Sezione di MilanoMilanItaly
  3. 3.Computational Science, Department of Chemistry and Applied BiosciencesETH ZurichLuganoSwitzerland

Personalised recommendations