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New Frontiers of Nanoparticles and Nanocomposite Materials pp 73–83Cite as

Calculation of Surface Enhanced Raman Scattering in Metal Nanoparticles

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Part of the book series: Advanced Structured Materials ((STRUCTMAT,volume 4))

Abstract

Theoretical studies on the interactions of rhodamine 6G (R6G) with silver nanoparticles have been carried out. R6G exhibits Surface Enhanced Raman Scattering (SERS) effect on most sensors and has been extensively studied experimentally, so it is a suitable benchmark. By means of density functional quantum chemical calculations by the B3LYP method at the DGDZVP or LANL2DZ level, the chemical enhancement was studied. Shape and enhancement of Raman spectra dependent on nanoparticle system size was investigated systematically in two-dimensional metal clusters and it was found that for 4, 6, and 8 silver atoms no substantial changes in the chemically enhanced magnification occurs. To complement this study, infrared spectra were also calculated. The spectra compare generally well with experimental results. Finally, the influence of the metal was tested within the copper group: in order of increasing chemical enhancement, the metals rank gold, copper, and silver, but the increase is very moderate.

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Acknowledgments

The authors would like to acknowledge financial support from the Junta de Andalucía (P07-FQM-02595), the Regional Ministry of Health (PI-0070/2008 to A.P.Z), and the PAIDI Program from the Regional Government (RFM; FQM319). C. Caro is grateful to the Junta de Andalucía P07-FQM-02595 for his pre-doctoral fellowship. C. Caro is indebted to the late Jose Antonio Mejías for introducing him in nanotechnology.

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Authors and Affiliations

  1. Department of Physical, Chemical and Natural Systems, Universidad Pablo de Olavide, Carretera de Utrera Km 1, 41013, Sevilla, Spain

    Carlos Caro, Ana Paula Zaderenko & Patrick Jacques Merkling

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  1. Carlos Caro
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  2. Ana Paula Zaderenko
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  3. Patrick Jacques Merkling
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Correspondence to Patrick Jacques Merkling .

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Editors and Affiliations

  1. , Faculty Biosciences and, Universiti Teknologi Malaysia, Block A, Building V01, Johor Bahru, 81310, Malaysia

    Andreas Öchsner

  2. of Technology, Fac. Mechanical Engineering, Khajeh Nasir Toosi University, Tehran, Iran

    Ali Shokuhfar

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© 2012 Springer-Verlag Berlin Heidelberg

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Caro, C., Zaderenko, A.P., Merkling, P.J. (2012). Calculation of Surface Enhanced Raman Scattering in Metal Nanoparticles. In: Öchsner, A., Shokuhfar, A. (eds) New Frontiers of Nanoparticles and Nanocomposite Materials. Advanced Structured Materials, vol 4. Springer, Berlin, Heidelberg. https://doi.org/10.1007/8611_2012_65

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