Skip to main content
SpringerLink
Log in

A first-principles study of π-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface

  • Research Article
  • Published:
Central European Journal of Physics

Abstract

We present an extensive theoretical study of a series of phenothiazine derivatives adsorbed on Au(111). A series of experimentally accessible quantities are calculated (ultra-violet photoemission spectra, scanning tunneling microscopy images). All simulations were performed by using DFT techniques and LCAO expansion of the molecular orbitals. The microscopic picture established in this work provides a deeper understanding of the interfacial processes that govern the working principle of single-molecule electronics and organic electronic devices.

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

  1. D.K. Schwartz, Annu. Rev. Phys. Chem. 52, 107 (2001)

    Article  ADS  Google Scholar 

  2. F. Schreiber, J. Phys.-Condens. Mat. 16, R881 (2004)

    Article  ADS  Google Scholar 

  3. J.C. Love, L.A. Estroff, J.K. Kriebel, R.G. Nuzzo, G.M. Whitesides, Chem. Rev. 105, 1103 (2005)

    Article  Google Scholar 

  4. T. Felgenhauer et al., Appl. Phys. Lett. 79, 3323 (2001)

    Article  ADS  Google Scholar 

  5. J.J. Gooding, F. Mearns, W. Yang, J. Liu, Electroanal. 15, 81 (2003)

    Article  Google Scholar 

  6. M. Halik et al., Nature 431, 963 (2004)

    Article  ADS  Google Scholar 

  7. S. Kobayashi et al., Nat. Mater. 3, 317 (2004)

    Article  ADS  Google Scholar 

  8. A. Kahn, N. Koch, W. Gao, J. Polym. Sci. B 41, 2529 (2003)

    Article  Google Scholar 

  9. L. Patrone et al., Phys. Rev. Lett. 91, 096802 (2003)

    Article  ADS  Google Scholar 

  10. Y. Xue, M.A. Ratner, Phys. Rev. B 68, 115407 (2003)

    Article  ADS  Google Scholar 

  11. G.V. Nazin, X.H. Qiu, W. Ho, Science 302, 77 (2003)

    Article  ADS  Google Scholar 

  12. T. Böhler, J. Grebing, A. Mayer-Gindner, H.v. Löhneysen, E. Scheer, Nanotechnology 15, S465 (2004)

    Article  Google Scholar 

  13. D.P. Long et al., Appl. Phys. Lett. 86, 153105 (2005)

    Article  ADS  Google Scholar 

  14. J. Nara, S. Higai, Y. Morikawa, T. Ohno, J. Chem. Phys. 120, 6705 (2004)

    Article  ADS  Google Scholar 

  15. A. Bilić, J.R. Reimers, N.S. Hush, J. Chem. Phys. 122, 094708 (2005)

    Article  ADS  Google Scholar 

  16. X. Crispin et al., J. Am. Chem. Soc., 124, 8131 (2002)

    Article  Google Scholar 

  17. G. Heimel, L. Romaner, J.-L. Bredas, E. Zojer, Surf. Sci. 600, 4548 (2006)

    Article  ADS  Google Scholar 

  18. T. Hayashi, Y. Morikawa, H. Nozoye, J. Chem. Phys. 114, 7615 (2001)

    Article  ADS  Google Scholar 

  19. A. Bilic, J. R. Reimers, N. S. Hush, R. C. Hoft, M. J. Ford, J. Chem. Theory Comput. 2(4), 1093 (2006)

    Article  Google Scholar 

  20. J. Gottschalck, B. Hammer, J. Chem. Phys. 116, 784 (2002)

    Article  ADS  Google Scholar 

  21. K.R. Genwa, A. Chouhan, J. Chem. Sci. 116, 339 (2004)

    Article  Google Scholar 

  22. M. Wainwright, K.B. Crossley, J. Chemotherapy 14, 431 (2002)

    Google Scholar 

  23. T.J.J. Müller, Tetrahedron Lett. 40, 6563 (1999)

    Article  Google Scholar 

  24. H. Spreitzer, J. Daub, Chem. Eur. J. 2, 1150 (1996)

    Article  Google Scholar 

  25. L. Rice, M. Wainwright, D. A. Phoenix, J. Chemotherapy 12, 94–104 (2000)

    Google Scholar 

  26. K. Orth, G. Beck, F. Genze, A. Rück, J. Photochem. Photobil. B 57, 186 (2000)

    Article  Google Scholar 

  27. Y. Komine, I. Ueda, T. Goto, H. Fujihara, Chem. Commun. 3, 302 (2006)

    Article  Google Scholar 

  28. N. Troullier, J.L. Martins, Phys. Rev. B 46, 1754 (1992)

    Article  ADS  Google Scholar 

  29. P. Ordejon, E. Artacho, J.M. Soler, Phys. Rev. B 53, R10441 (1996)

    Article  ADS  Google Scholar 

  30. J.M. Soler et al., J. Phys.-Condens. Mat. 14, 2745 (2002)

    Article  ADS  Google Scholar 

  31. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  32. J. Tersoff, Phys. Rev. B 40, 11990 (1989); J. Tersoff, D.R. Hamann, Phys. Rev. Lett. 50, 1998 (1983); J. Tersoff, D.R. Hamann, Phys. Rev. B 31, 805 (1985)

    Article  ADS  Google Scholar 

  33. J. Junquera et al., Phys. Rev. B 67, 155327 (2003)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. National Institute for Research and Development of Isotopic and Molecular Technologies, 65-103 Donath St., 400293, Cluj-Napoca, Romania

    Cristian Morari, Diana Bogdan & Ioan Turcu

Authors
  1. Cristian Morari
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Diana Bogdan
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Ioan Turcu
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Ioan Turcu.

About this article

Cite this article

Morari, C., Bogdan, D. & Turcu, I. A first-principles study of Ï€-conjugated thiol phenothiazine derivatives adsorbed on Au(111) surface. centr.eur.j.phys. 7, 332–339 (2009). https://doi.org/10.2478/s11534-008-0128-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.2478/s11534-008-0128-8

PACS (2008)

Keywords

Search

Navigation