Springer Nature is making SARS-CoV-2 and COVID-19 research free. View research | View latest news | Sign up for updates

Structure, stability, and vibrational properties of small silver cluster

Abstract

The ground state geometries and binding energies of small silver clusters were found using Density Functional Theory (DFT) methods. We have compared various non local corrections for exchange and correlation energies, with or without treating explicitely all the electrons. The transferability of standard effective core potentials (ECP) is good, as far as their core size is small enough. From these results, and after comparison with ab initio CI one electron- ECP calculations, we have concluded to the ability of describing small silver clusters as one-electron systems. Thus, we have parametrized our distance-dependent tight- binding hamiltonian (DDTB), previously applied to alkali clusters. The geometries and energies provided by the model are very close to those found in ab initio calculations when available, that is, up to Ag9. We have also computed the harmonic frequencies of small silver clusters.

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

References

  1. 1.

    V. Bonacic-Koutecky, L. Cespiva, P. Fantucci, and J. Koutecky, J. Chem. Phys. 98, 7981 (1993)

  2. 2.

    R. Poteau and F. Spiegelmann, Phys. Rev. B 45, 1878 (1992)

  3. 3.

    Gaussian 92/DFT, Revision G.2, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. W. Wong, J. B. Foresman, M. A. Robb, M. Head-Gordon, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1993; for a systematic study of molecular properties using DFT, see for example: B.G. Johnson, P.M.W. Gill, J.A. Pople, J. Chem. Phys. 98, 5612 (1993)

  4. 4.

    Ph. Durand and J.-C. Barthelat, Theoret. Chim. Acta 38, 283 (1975); J.-C. Barthelat and Ph. Durand, Gazz. Chim. Ital. 108, 255 (1978)

  5. 5.

    D. Andrae, U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 77, 123 (1990)

  6. 6.

    J.C. Slater, Quantum Theory of molecules and solids, vol. 4 (Mac-Graw Hill, New-York, 1974)

  7. 7.

    S.H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)

  8. 8.

    A.D. Becke, Phys. Rev. A bf 38, 3098 (1988)

  9. 9.

    J.P. Perdew, Phys. Rev. B 33, 8822 (1986)

  10. 10.

    C. Lee, W. Yang, and R.G. Parr, Phys. Rev. B 45. 13244 (1992)

  11. 11.

    M.D. Morse, Chem. Rev. 86, 1049 (1986)

  12. 12.

    H.G. Krämer, V. Beutel, K. Weyers, and W. Demtröder, Chem. Phys. Lett. 193, 331 (1992)

  13. 13.

    J.-L. Heully, private communication

  14. 14.

    R. Poteau, J.-C. Okon, J. Ma, and F. Spiegelmann, to be published

  15. 15.

    D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)

  16. 16.

    N. Troullier and J.L. Martins, Phys. Rev. B 43, 1993 (1991)

  17. 17.

    R.L. Martin, J. Phys. Chem. 87, 750 (1983)

  18. 18.

    R. Santamaria, I.G. Kaplan, and O. Novaro, Chem. Phys. 218, 395 (1994)

  19. 19.

    C.W. Bauschlicher, S.R. Langhoff, and H. Partridge, J. Chem. Phys. 91, 2412 (1989)

  20. 20.

    K. Balasubramanian and M.Z. Liao, Chem. Phys. 127, 313 (1988)

  21. 21.

    W. Weltner, R.J. Van Zee, Annu. Rev. Phys. Chem. 35, 291 (1984)

  22. 22.

    S.P. Walch, C.W. Bauschlicher, and S.R. Langhoff, J. Chem. Phys. 85, 5900 (1986)

  23. 23.

    C.W. Bauschlicher, S.R. Langhoff, and H. Partridge, J. Chem. Phys. 93, 8133 (1990)

  24. 24.

    C. Massobrio, A. Pasquarello, and R. Car, Chem. Phys. Lett. 238, 215 (1995)

  25. 25.

    C. Moore, Atomic energy levels, vol. II (1952)

  26. 26.

    T. Garel and H. Orland, J. Phys. A 23, 621 (1990)

  27. 27.

    R. Poteau and F. Spiegelmann, J. Chem. Phys. 98, 6540 (1993)

  28. 28.

    S. Wolf, G. Sommerer, S. Rutz, E. Schreiber, T. Leisner, and L. Wöste, Phys. Rev. Lett. 74, 4177 (1995)

  29. 29.

    P.S. Bechthold, J.E. Müller, H. Handschuh, G. Ganteför, W. Eberhardt: ISSPIC8 Book of Abstracts, Copenhagen, Denmark, July 1–6, 1996

Download references

Author information

Correspondence to R. Poteau.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Poteau, R., Heully, J. & Spiegelmann, F. Structure, stability, and vibrational properties of small silver cluster. Z Phys D - Atoms, Molecules and Clusters 40, 479–482 (1997). https://doi.org/10.1007/s004600050257

Download citation

Keywords

  • Density Functional Theory
  • Density Functional Theory Calculation
  • Harmonic Frequency
  • Silver Cluster
  • Large Core