Home | About Journal | Web Links | E-mail Alerts | RSS RSS Icon | Browse
Previous Article Next Article

A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles

Source: J. Chem. Phys. 133, 074103 (2010); doi:10.1063/1.3457365

Published 18 August 2010 | See: Erratum

ERRATUM
  1. Erratum: “A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles” [J. Chem. Phys. 133, 074103 (2010)]
    Seth Michael Morton et al.
    J. Chem. Phys. 134, 179901 (2011)
KEYWORDS and PACS
Keywords
PACS
  • 68.43.Mn
    Adsorption kinetics
  • 33.70.Ca
    Molecular oscillator and band strengths, lifetimes, transition moments, and Franck-Condon factors
  • 33.15.Kr
    Molecular electric and magnetic moments (and derivatives), polarizability, and magnetic susceptibility
  • YEAR: 2010
RELATED DATABASES

To view database links for this article,
you need to log in.
To view database links for this article,
you need to log in.
PUBLICATION DATA
ISSN:
1553-9644 (online)
Publisher:
AIP is a member of CrossRef AIP
Seth Michael Morton and Lasse Jensen
Department of Chemistry, The Pennsylvania State University, 104 Chemistry Building, University Park, Pennsylvania 16802-4615, USA
A new polarizable quantum mechanics/molecular mechanics method for the calculation of response properties of molecules adsorbed on metal nanoparticles is presented. This method, which we denote the discrete interaction model/quantum mechanics (DIM/QM) method, represents the nanoparticle atomistically which enables the modeling of the influence of the local environment of a nanoparticle surface on the optical properties of a molecule. Using DIM/QM, we investigate the excitation energies of rhodamine-6G (R6G) and crystal violet (CV) adsorbed on silver and gold nanoparticles of different quasispherical shapes and sizes. The metal nanoparticle is characterized by its static total polarizability, a reasonable approximation for frequencies far from the plasmon resonance. We observe that for both R6G and CV, the presence of the nanoparticle shifts the strongest excitation to the red ~40  nm and also increases the oscillator strength of that excitation. The shifts in excitation energies due to the nanoparticle surface are found to be comparable to those due to solvation. We find that these shifts decay quickly as the molecule is moved away from the surface. We also find that the wavelength shift is largest when the transition dipole moment is aligned with the edges of the nanoparticle surface where the electric field is expected to be the largest. These results show that the molecular excitations are sensitive to the local environment on the nanoparticle as well as the specific orientation of the molecule relative to the surface. ©2010 American Institute of Physics
History: Received 4 May 2010; accepted 7 June 2010; published 18 August 2010
Permalink: http://link.aip.org/link/?JCPSA6/133/074103/1

REFERENCES (73)

For access to fully linked references, you need to log in. For access to fully linked references, you need to Log in.
  1. W. P. Halperin, Rev. Mod. Phys. 58, 533 (1986).
  2. S. Link and M. A. El-Sayed, Annu. Rev. Phys. Chem. 54, 331 (2003).
  3. A. Kalsin, M. Fialkowski, M. Paszewski, S. K. Smoukov, K. J. M. Bishop, and B. A. Grzybowski, Science 312, 420 (2006).
  4. D. A. Stuart, J. M. Yuen, N. Shah, O. Lyandres, C. R. Yonzon, M. R. Glucksberg, J. T. Walsh, and P. V. Duyne, Anal. Chem. 78, 7211 (2006).
  5. X. Huang, I. H. El-Sayed, W. Qian, and M. A. El-Sayed, J. Am. Chem. Soc. 128, 2115 (2006).
  6. C. D. Geddes and J. R. Lakowicz, J. Fluoresc. 12, 121 (2002).
  7. S. T. Selvan, T. Hayakawa, and M. Nogami, J. Phys. Chem. B 103, 7064 (1999).
  8. K. Sokolov, G. Chumanov, and T. M. Cotton, Acta Crystallogr. 70, 3898 (1998).
  9. T. Hayakawa, S. T. Selvan, and M. Nogami, Appl. Phys. Lett. 74, 1513 (1999).
  10. S. Vukovic, S. Corni, and B. Mennucci, J. Phys. Chem. C 113, 121 (2009).
  11. M. Moskovits, Rev. Mod. Phys. 57, 783 (1985).
  12. A. Hartstein, J. R. Kirtley, and J. C. Tsang, Phys. Rev. Lett. 45, 201 (1980).
  13. A. Campion and P. Kambhampati, Chem. Soc. Rev. 27, 241 (1998).
  14. S. M. Nie and S. R. Emory, Science 275, 1102 (1997).
  15. K. Kneipp, Y. Wang, H. Kneipp, L. T. Perelman, I. Itzkan, R. R. Dasari, and M. S. Feld, Phys. Rev. Lett. 78, 1667 (1997).
  16. K. Kneipp, H. Kneipp, and H. G. Bohr, in Surface-Enhanced Raman Scattering-Physics and Applications, edited by K. Kneipp, M. Moskovits, and H. Kneipp, Topics in Applied Physics Vol. 103 (Springer-Verlag, Heidelberg, 2006), Chap. 12, pp. 261–278.
  17. P. G. Etchegoin and E. C. L. Ru, Phys. Chem. Chem. Phys. 10, 6079 (2008).
  18. M. Fleischmann, P. J. Hendra, and A. J. McQuillan, Chem. Phys. Lett. 26, 163 (1974).
  19. D. L. Jeanmaire and R. P. Van Duyne, J. Electroanal. Chem. 84, 1 (1977).
  20. M. G. Albrecht and J. A. Crieghton, J. Am. Chem. Soc. 99, 5215 (1977).
  21. K. Kneipp, H. Kneipp, I. Itzkan, R. R. Dasari, and M. S. Feld, Chem. Rev. (Washington, D.C.) 99, 2957 (1999).
  22. L. Jensen, C. M. Aikens, and G. C. Schatz, Chem. Soc. Rev. 37, 1061 (2008).
  23. N. Kometani, M. Tsubonishi, T. Fujita, K. Asami, and Y. Yonezawa, Langmuir 17, 578 (2001).
  24. B. K. Juluri, M. Lu, Y. B. Zheng, T. J. Huang, and L. Jensen, J. Phys. Chem. C 113, 18499 (2009).
  25. Y. B. Zheng, Y. -W. Yang, L. Jensen, L. Fang, B. K. Juluri, A. H. Flood, P. S. Weiss, J. F. Stoddart, and T. J. Huang, Nano Lett. 9, 819 (2009).
  26. W. Ni, Z. Yang, H. Chen, L. Li, and J. Wang, J. Am. Chem. Soc. 130, 6692 (2008).
  27. N. T. Fofang, T. -H. Park, O. Neumann, N. A. Mirin, P. Nordlander, and N. J. Halas, Nano Lett. 8, 3481 (2008).
  28. G. P. Wiederrecht, G. A. Wurtz, and J. Hranisavljevic, Nano Lett. 4, 2121 (2004).
  29. J. Zhao, L. Jensen, J. Sung, S. Zou, G. C. Schatz, and R. P. V. Duyne, J. Am. Chem. Soc. 129, 7647 (2007).
  30. G. Mie, Ann. Phys. 330, 377 (1908).
  31. W. -H. Yang, G. C. Schatz, and R. P. Van Duyne, J. Chem. Phys. 103, 869 (1995).
  32. B. T. Draine and P. J. Flatau, J. Opt. Soc. Am. A 11, 1491 (1994).
  33. R. X. Bian, R. C. Dunn, X. S. Xie, and P. T. Leung, Phys. Rev. Lett. 75, 4772 (1995).
  34. S. M. Morton and L. Jensen, J. Am. Chem. Soc. 131, 4090 (2009).
  35. L. Zhao, L. Jensen, and G. C. Schatz, J. Am. Chem. Soc. 128, 2911 (2006).
  36. S. Corni and J. Tomasi, J. Chem. Phys. 114, 3739 (2001).
  37. S. Corni and J. Tomasi, J. Chem. Phys. 117, 7266 (2002).
  38. S. Corni and J. Tomasi, J. Chem. Phys. 116, 1156 (2002).
  39. S. Jørgensen, M. A. Ratner, and K. V. Mikkelsen, J. Chem. Phys. 115, 3792 (2001).
  40. D. Neuhauser and K. Lopata, J. Chem. Phys. 127, 154715 (2007).
  41. K. Lopata and D. Neuhauser, J. Chem. Phys. 130, 104707 (2009).
  42. V. Arcisauskaite, J. Kongsted, T. Hansen, and K. V. Mikkelsen, Chem. Phys. Lett. 470, 285 (2009).
  43. D. J. Masiello and G. C. Schatz, Phys. Rev. A 78, 042505 (2008).
  44. D. J. Masiello and G. C. Schatz, J. Chem. Phys. 132, 064102 (2010).
  45. L. L. Jensen and L. Jensen, J. Phys. Chem. C 112, 15697 (2008).
  46. L. L. Jensen and L. Jensen, J. Phys. Chem. C 113, 15182 (2009).
  47. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 119, 3800 (2003).
  48. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 118, 514 (2003).
  49. L. Jensen, M. Swart, P. T. van Duijnen, and J. Autschbach, Int. J. Quantum Chem. 106, 2479 (2006).
  50. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
  51. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
  52. R. van Leeuwen, Int. J. Mod. Phys. B 15, 1969 (2001).
  53. M. E. Casida, in Recent Advances in Density-Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), p. 155.
  54. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
  55. L. Jensen, P. -O. Åstrand, A. Osted, J. Kongsted, and K. V. Mikkelsen, J. Chem. Phys. 116, 4001 (2002).
  56. M. L. Olson and K. R. Sundberg, J. Chem. Phys. 69, 5400 (1978).
  57. J. Applequist, J. Phys. Chem. 97, 6016 (1993).
  58. L. Jensen, P. -O. Åstrand, and K. V. Mikkelsen, Int. J. Quantum Chem. 84, 513 (2001).
  59. B. T. Thole, Chem. Phys. 59, 341 (1981).
  60. A. Mayer, Phys. Rev. B 75, 045407 (2007).
  61. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
  62. E. J. Baerends, J. Autschbach, A. Bérces, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, L. Fan, T. H. Fischer, C. Fonseca Guerra, S. J. A. van Gisbergen, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, F. E. Harris, P. van den Hoek, H. Jacobsen, G. van Kessel, F. Kootstra, E. van Lenthe, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. G. Snijders, M. Sola, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, O. Visser, E. van Wezenbeek, G. Wiesenekker, S. K. Wolff, T. K. Woo, and T. Ziegler, Amsterdam Density Functional.
  63. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
  64. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
  65. J. P. Perdew, Phys. Rev. B 33, 8822 (1986).
  66. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995).
  67. P. Hildebrandt and M. Stockburger, J. Phys. Chem. 88, 5935 (1984).
  68. A. Penzkofer and J. Wiedmann, Opt. Commun. 35, 81 (1980).
  69. L. Jensen and G. C. Schatz, J. Phys. Chem. A 110, 5973 (2006).
  70. J. Guthmuller and B. Champagne, J. Phys. Chem. A 112, 3215 (2008).
  71. C. Loison, R. Antoine, M. Broyer, P. Dugourd, J. Guthmuller, and D. Simon, Chem.-Eur. J. 14, 7351 (2008).
  72. M. Moskovits, J. Chem. Phys. 77, 4408 (1982).
  73. J. A. Dieringer, K. L. Wustholz, D. J. Masiello, J. P. Camden, S. L. Kleinman, G. C. Schatz, and R. P. Van Duyne, J. Am. Chem. Soc. 131, 849 (2009).

CITING ARTICLES
For access to citing articles, you need to log in.
For access to citing articles, you need to Log in.
ADVERTISEMENT