Skip to main content
SpringerLink
Log in

DFT study of CO adsorption on neutral and charged Pdn(n = 1–7) clusters

  • Clusters and Nanostructures
  • Published:
The European Physical Journal D Aims and scope Submit manuscript

Abstract

Density functional calculations have been performed to investigate CO adsorption on neutral, cationic and anionic Pdn (n=1–7) clusters. From the results, it is observed that the binding of CO molecule to neutral and cationic palladium clusters takes place via 1-, 2- and 3-fold coordination. On the other hand, only terminal adsorption of CO molecule is possible in anionic clusters barring bridging adsorption in Pd7 - cluster.

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

Similar content being viewed by others

References

  • I. Stara, V. Nehasil, V. Matolin, Surf. Sci. 173, 331 (1995)

    Google Scholar 

  • S. Tanabe, H. Matsumoto, J. Mater. Sci. Lett. 13, 1540 (1994)

    Google Scholar 

  • H. Matsumoto, S. Tanabe, J. Phys. Chem. 99, 6951 (1995)

    Google Scholar 

  • M. Valden, J. Aaltonen, E. Kuusisto, M. Pessa, C.J. Barnes, Surf. Sci. 193, 307 (1994)

    Google Scholar 

  • D.C. Douglass, J.P. Bucher, L.A. Bloomfield, Phys. Rev. Lett. 68, 1774 (1992)

    Google Scholar 

  • A.J. Cox, J.G. Louderback, L.A. Bloomfield, Phys. Rev. Lett. 71, 923 (1993)

    Google Scholar 

  • G. Ganteför, W. Eberhardt, Phys. Rev. Lett. 76, 4975 (1996)

    Google Scholar 

  • K.M. Ervin, J. Ho, W.C. Lineberger, J. Chem. Phys. 89, 4514 (1988)

    Google Scholar 

  • V.A. Spasov, K.M. Ervin, J. Chem. Phys. 109, 5344 (1998)

    Google Scholar 

  • J. Ho, K.M. Ervin, M.L. Polak, M.K. Gilles, W.C. Lineberger, J. Chem. Phys. 95, 4845 (1991)

    Google Scholar 

  • T. Ishikawa, Jpn J. Appl. Phys. 32, 4779 (1993)

    Google Scholar 

  • K.A. Gingerich, Naturwiss. 54, 43 (1967)

  • G. Ganteför, M. Gausa, K.-H. Meiwes-Broer, H.O. Lutz, J. Chem. Soc. Faraday Trans. 86, 2483 (1990)

    Google Scholar 

  • B.E. Nieuwenhuys, Surf. Rev. Lett. 3, 1869 (1996)

    Google Scholar 

  • J.T. Yates, Surf. Sci. 731, 299 (1994)

    Google Scholar 

  • G. Blyholder, J. Chem. Phys. 68, 2772 (1964)

    Google Scholar 

  • P.J. Feibelman, B. Hammer, J.K. Nrskov, F. Wagner, M. Scheffler, R. Stumpf, R. Watwe, J. Dumesic, J. Phys. Chem. B 105, 4018 (2001)

    Google Scholar 

  • M. Gajdoš, A. Eichler, J. Hafner, J. Phys. Cond. Mat. 16, 1141 (2004)

    Google Scholar 

  • A. Gil, A. Clotet, J.M. Ricart, G. Kresse, M. García-Hernández, N. Rösch, P. Sautet, Surf. Sci. 530, 71 (2003)

    Google Scholar 

  • M. Kobayashi, Bull. Chem. Soc. Jpn 56, 831 (1983)

    Google Scholar 

  • S. Katsuki, H. Taketa, Solid State Commun. 39, 711 (1981)

    Google Scholar 

  • J. Andzelm, D.R. Salahub, Int. J. Quantum Chem. 29, 1091 (1986)

    Google Scholar 

  • A. Gavezzotti, G.F. Tantardini, M. Simonetta, Chem. Phys. 105, 333 (1986)

    Google Scholar 

  • G. Pacchioni, J. Koutecky, J. Phys. Chem. 91, 2658 (1987)

    Google Scholar 

  • J. Koutecky, G. Pacchioni, P. Fantucci, Chem. Phys. 99, 87 (1985)

    Google Scholar 

  • G.W. Smith, E.A. Carter, J. Phys. Chem. 95, 2327 (1991)

    Google Scholar 

  • M.R.A. Blomberg, C.B. Lebrilla, P.E.M. Siegbahn, Chem. Phys. Lett. 150, 522 (1988)

    Google Scholar 

  • M. Filatov, Chem. Phys. Lett. 373, 131 (2003)

    Google Scholar 

  • G. Pacchioni, P.S. Bagus, J. Chem. Phys. 93, 1209 (1990)

    Google Scholar 

  • A. Goursot, I. Papai, D.R. Salahub, J. Am. Chem. Soc. 114, 7452 (1992)

    Google Scholar 

  • S.-C. Chung, S. Krüger, G. Pacchioni, N. Rösch, J. Chem. Phys. 102, 3695 (1995)

    Google Scholar 

  • I.V. Yudanov, R. Sahnoun, K.M. Neyman, N. Rösch, J. Hoffmann, S. Schauermann, V. Johánek, H. Unterhalt, G. Rupprechter, J. Libuda, H.-J. Freund, J. Phys. Chem. B 107, 255 (2003)

    Google Scholar 

  • V. Bertin, E. Agacino, R. López-Rendon, E. Poulain, J. Mol. Struct. Theochem 769, 243 (2006)

    Google Scholar 

  • I.V. Yudanov, R. Sahnoun, K.M. Neyman, N. Rösch, J. Chem. Phys. 117, 9887 (2002)

    Google Scholar 

  • V.A. Spasov, K.M. Ervin, J. Chem. Phys. 109, 5344 (1998)

    Google Scholar 

  • P. Gruene, A. Fielicke, G. Meijer, D.M. Rayner, Phys. Chem. Chem. Phys. 2008, DOI: 10.1039/b808341j

  • B. Delley, J. Chem. Phys. 113, 7756 (2000)

    Google Scholar 

  • B. Delley, J. Chem. Phys. 92, 508 (1990)

    Google Scholar 

  • B. Delley, Int. J. Quant. Chem. 69, 423 (1998)

    Google Scholar 

  • B. Delley, Modern Density Functional Theory: A tool for Chemistry (Elsevier, 1995)

  • J.M. Seminario, P. Politzer, Theoretical and Computati- onal Chemistry (Elsevier, Amsterdam, The Netherlands, 1995), Vol. 2

  • A.D. Becke, Phys. Rev. A38, 3098 (1988)

    Google Scholar 

  • C. Lee, W. Wang, R.G. Parr, Phys. Rev. B 37, 785 (1988)

    Google Scholar 

  • H. Huber, G. Herzberg, Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979)

  • B. Kalita, R.C. Deka, J. Chem. Phys. 127, 244306 (2007)

    Google Scholar 

  • N.R. Walker, J.K.-H. Hui, M.C.L. Gerry, J. Phys. Chem. A 106, 5803 (2002)

    Google Scholar 

  • P. Nava, M. Sierka, R. Ahlrichs, Phys. Chem. Chem. Phys. 6, 5338 (2004)

    Google Scholar 

  • S.A. Klopcic, V.D. Moravec, C.C. Jarrold, J. Chem. Phys. 110, 8986 (1999)

    Google Scholar 

  • A.M. Joshi, M.H. Tucker, W.N. Delgass, K.T. Thomson, J. Chem. Phys. 125, 194707 (2006)

    Google Scholar 

  • M. Neurock, Top. Catal. 9, 135 (1999)

    Google Scholar 

  • D. Dai, S. Roszak, K. Balasubramanian, J. Chem. Phys. 104, 1471 (1996)

    Google Scholar 

  • E. Ozensoy, B.K. Min, A.K. Santra, D.W. Goodman, J. Phys. Chem. B 108, 4351 (2004)

    Google Scholar 

  • N.S. Phala, G. Klatt, E. Van Steen, Chem. Phys. Lett. 395, 33 (2004)

    Google Scholar 

  • C.W. Bauschlicher, Surf. Sci. 154, 70 (1985)

    Google Scholar 

  • B. Tremblay, L. Manceron, Chem. Phys. 250, 187 (1999)

    Google Scholar 

  • A.M. Bradshaw, F.M. Hoffmann, Surf. Sci. 72, 513 (1978)

    Google Scholar 

  • A.J. Lupinetti, S. Fau, G. Frenking, S.H. Strauss, J. Phys. Chem. A 101, 9551 (1997)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Chemical Sciences, Tezpur University, 784028, Tezpur, Assam, India

    B. Kalita & R. C. Deka

Authors
  1. B. Kalita
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. R. C. Deka
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to R. C. Deka.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Kalita, B., Deka, R. DFT study of CO adsorption on neutral and charged Pdn(n = 1–7) clusters. Eur. Phys. J. D 53, 51–58 (2009). https://doi.org/10.1140/epjd/e2009-00044-6

Download citation

  • Received:

  • Revised:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1140/epjd/e2009-00044-6

PACS

Search

Navigation