Skip to main content
SpringerLink
Log in

A Density Functional Approach to Para-hydrogen at Zero Temperature

  • Published:
Journal of Low Temperature Physics Aims and scope Submit manuscript

Abstract

We have developed a density functional (DF) built so as to reproduce either the metastable liquid or the solid equation of state of bulk para-hydrogen, as derived from quantum Monte Carlo zero temperature calculations. As an application, we have used it to study the structure and energetics of small para-hydrogen clusters made of up to \(N=40\) molecules. We compare our results for liquid clusters with diffusion Monte Carlo (DMC) calculations and find a fair agreement between them. In particular, the transition found within DMC between hollow-core structures for small N values and center-filled structures at higher N values is reproduced. The present DF approach yields results for (pH\(_2\))\(_N\) clusters indicating that for small N values a liquid-like character of the clusters prevails, while solid-like clusters are instead energetically favored for \(N \ge 15\).

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3
Fig. 4
Fig. 5
Fig. 6

Similar content being viewed by others

References

  1. V.L. Ginzburg, A.A. Sobyanin, Sov. Phys. JETP Lett. 15, 242 (1972)

    ADS  Google Scholar 

  2. H.J. Maris, G.M. Seidel, T.E. Huber, J. Low Temp. Phys. 51, 471 (1983)

    Article  ADS  Google Scholar 

  3. J.A. Alonso, Structure and Properties of Atomic Clusters (Imperial College Press, London, 2005)

    Book  Google Scholar 

  4. M.B. Sevryuk, J.P. Toennies, D.M. Ceperley, J. Chem. Phys. 133, 064505 (2010)

    Article  ADS  Google Scholar 

  5. P. Sindzingre, D.M. Ceperley, M.L. Klein, Phys. Rev. Lett. 67, 1871 (1991)

    Article  ADS  Google Scholar 

  6. S. Grebenev, B. Sartakov, J.P. Toennies, A.F. Vilesov, Science 289, 1532 (2000)

    Article  ADS  Google Scholar 

  7. G. Tejeda, J.M. Fernández, S. Montero, D. Blume, J.P. Toennies, Phys. Rev. Lett. 92, 223401 (2004)

    Article  ADS  Google Scholar 

  8. S. Montero, J.H. Morilla, G. Tejeda, J.M. Fernández, Eur. Phys. J. D 52, 31 (2009)

    Article  ADS  Google Scholar 

  9. S. Grebenev, B. Sartakov, J.P. Toennies, A.F. Vilesov, J. Chem. Phys. 132, 064501 (2010)

    Article  ADS  Google Scholar 

  10. R. Guardiola, J. Navarro, Phys. Rev. A 74, 025201 (2006)

    Article  ADS  Google Scholar 

  11. J.E. Cuervo, P.-N. Roy, J. Chem. Phys. 125, 124314 (2006)

    Article  ADS  Google Scholar 

  12. F. Mezzacapo, M. Boninsegni, Phys. Rev. Lett. 97, 045301 (2006)

    Article  ADS  Google Scholar 

  13. S.A. Khairallah, M.B. Sevryuk, D.M. Ceperley, J.P. Toennies, Phys. Rev. Lett. 98, 183401 (2007)

    Article  ADS  Google Scholar 

  14. F. Mezzacapo, M. Boninsegni, Phys. Rev. Lett. 100, 145301 (2008)

    Article  ADS  Google Scholar 

  15. J. Choo, Y. Kwon, J. Low Temp. Phys. 150, 358 (2008)

    Article  ADS  Google Scholar 

  16. R. Guardiola, J. Navarro, Cent. Eur. J. Phys. 6, 33 (2008)

    Google Scholar 

  17. S. Warnecke, M.B. Sevryuk, D.M. Ceperley, J.P. Toennies, R. Guardiola, J. Navarro, Eur. Phys. J. D 56, 353 (2010)

    Article  ADS  Google Scholar 

  18. J.A. Alonso, J.I. Martínez, in Handbook of Nanophysics, vol 2: Clusters and Fullerenes, ed. by H.D. Sattler (Taylor and Francis, Boca Raton, 2010)

    Google Scholar 

  19. J. Navarro, R. Guardiola, Int. J. Quantum Chem. 111, 463 (2011)

    Article  Google Scholar 

  20. F. Mezzacapo, M. Boninsegni, J. Phys. Chem. A 115, 6831 (2011)

    Article  Google Scholar 

  21. E. Sola, J. Boronat, J. Phys. Chem. A 115, 7071 (2011)

    Article  Google Scholar 

  22. K. Kuyanov-Prozument, A.F. Vilesov, Phys. Rev. Lett. 101, 205301 (2008)

    Article  ADS  Google Scholar 

  23. T. Zeng, P.-N. Roy, Rep. Prog. Phys. 77, 46601 (2014)

    Article  Google Scholar 

  24. R. Evans, Adv. Phys. 28, 143 (1979)

    Article  ADS  Google Scholar 

  25. J. Dupont-Roc, M. Himbert, N. Pavloff, J. Treiner, J. Low Temp. Phys. 81, 31 (1990)

    Article  ADS  Google Scholar 

  26. F. Dalfovo, A. Lastri, L. Pricaupenko, S. Stringari, J. Treiner, Phys. Rev. B 52, 1193 (1995)

    Article  ADS  Google Scholar 

  27. F. Dalfovo, Z. Phys. D 29, 61 (1994)

    Article  ADS  Google Scholar 

  28. M. Barranco, E.S. Hernández, Phys. Rev. B 49, 12078 (1994)

    Article  ADS  Google Scholar 

  29. M. Casas, F. Dalfovo, A. Lastri, L.L. Serra, S. Stringari, Z. Phys. D 35, 67 (1995)

    Article  ADS  Google Scholar 

  30. F. Ancilotto, E. Cheng, M.W. Cole, F. Toigo, Z. Phys. B 98, 323 (1995)

    Article  ADS  Google Scholar 

  31. F. Stienkemeier, O. Bünermann, R. Mayol, F. Ancilotto, M. Barranco, M. Pi, Phys. Rev. B 70, 214509 (2004)

    Article  ADS  Google Scholar 

  32. F. Ancilotto, M. Pi, M. Barranco, Phys. Rev. B 91, 100503(R) (2015)

    Article  ADS  Google Scholar 

  33. M. Barranco, R. Guardiola, S. Hernández, R. Mayol, J. Navarro, M. Pi, J. Low Temp. Phys. 142, 1 (2006)

    Article  ADS  Google Scholar 

  34. M. Barranco, M. Pi, S.M. Gatica, E.S. Hernández, J. Navarro, Phys. Rev. B 56, 8997 (1997)

    Article  ADS  Google Scholar 

  35. F. Ancilotto, M. Barranco, F. Caupin, R. Mayol, M. Pi, Phys. Rev. B 72, 214522 (2005)

    Article  ADS  Google Scholar 

  36. J. Navarro, F. Ancilotto, M. Barranco, M. Pi, J. Phys. Chem. A 115, 6910 (2011)

    Article  Google Scholar 

  37. M. Pi, M. Barranco, J. Navarro, F. Ancilotto, Chem. Phys. 399, 213 (2012)

    Article  ADS  Google Scholar 

  38. F. Ancilotto, M. Barranco, J. Navarro, M. Pi, Mol. Phys. 109, 2757 (2011)

    Article  ADS  Google Scholar 

  39. M.S. Pettersen, J. Low Temp. Phys. 157, 137 (2009)

    Article  ADS  Google Scholar 

  40. E.S. Hernández, L. Szybisz, J. Low Temp. Phys. 176, 101 (2014)

    Article  ADS  Google Scholar 

  41. O.N. Osychenko, R. Rota, J. Boronat, Phys. Rev. B 85, 224513 (2012)

    Article  ADS  Google Scholar 

  42. P. Tarazona, Phys. Rev. A 31, 2672 (1983)

    Article  ADS  Google Scholar 

  43. E. Rabani, J. Jortner, J. Phys. Chem. B 110, 18893 (2006)

    Article  Google Scholar 

  44. R. Brühl, R. Guardiola, A. Kalinin, O. Kornilov, J. Navarro, T. Savas, J.P. Toennies, Phys. Rev. Lett. 92, 185301 (2004)

    Article  ADS  Google Scholar 

  45. R. Guardiola, J. Navarro, J. Chem. Phys. 128, 144303 (2008)

    Article  ADS  Google Scholar 

  46. M. Frigo, S.G. Johnson, Proc. IEEE 93, 216 (2005)

    Article  Google Scholar 

  47. J. Navarro, R. Guardiola, J. Low Temp. Phys. 148, 857 (2007)

    Article  ADS  Google Scholar 

  48. S.L. Fiedler, D. Mateo, T. Aleksanyan, J. Eloranta, Phys. Rev. B 86, 144522 (2012)

    Article  ADS  Google Scholar 

  49. M.P. de Lara-Castells, A.O. Mitruchenkov, J. Phys. Chem. Lett. 2, 2145 (2011)

    Article  Google Scholar 

  50. R.N. Barnett, K.B. Whaley, J. Phys. Chem. 96, 2953 (1992)

    Article  Google Scholar 

  51. M.C. Gordillo, Phys. Rev. B 60, 6790 (1999)

    Article  ADS  Google Scholar 

  52. E. Coccia, E. Bodo, F.A. Gianturco, J. Chem. Phys. 130, 094906 (2009)

    Article  ADS  Google Scholar 

  53. F. Dalfovo, R. Mayol, M. Pi, M. Barranco, Phys. Rev. Lett. 85, 1028 (2000)

    Article  ADS  Google Scholar 

  54. M. Pi, R. Mayol, A. Hernando, M. Barranco, F. Ancilotto, J. Chem. Phys. 126, 244502 (2007)

    Article  ADS  Google Scholar 

Download references

Acknowledgments

This work has been performed under Grants No. FIS2014-52285-C2-1-P and FIS2014-51948-C2-1-P from Mineco, Spain (FEDER) and 2014-SGR401 from Generalitat de Catalunya. This paper is dedicated to our good friend and distinguished colleague Flavio Toigo, with admiration and respect.

Author information

Authors and Affiliations

  1. Dipartimento di Fisica e Astronomia “Galileo Galilei”, Padova, Italy

    Francesco Ancilotto

  2. CNISM, Università di Padova, Via Marzolo 8, 35122, Padova, Italy

    Francesco Ancilotto

  3. CNR-IOM Democritos, Via Bonomea 265, 34136, Trieste, Italy

    Francesco Ancilotto

  4. Departament ECM, Facultat de Física, Barcelona, Spain

    Manuel Barranco & Marti Pi

  5. IN 2UB, Universitat de Barcelona, Diagonal 645, 08028, Barcelona, Spain

    Manuel Barranco & Marti Pi

  6. IFIC, CSIC University of Valencia, Apartado 22085, 46071, Valencia, Spain

    Jesús Navarro

Authors
  1. Francesco Ancilotto
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Manuel Barranco
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Jesús Navarro
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Marti Pi
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Manuel Barranco.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Ancilotto, F., Barranco, M., Navarro, J. et al. A Density Functional Approach to Para-hydrogen at Zero Temperature. J Low Temp Phys 185, 26–38 (2016). https://doi.org/10.1007/s10909-016-1481-4

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10909-016-1481-4

Keywords

Search

Navigation