Analysis of the SERS spectrum by theoretical methodology: Evaluating a classical dipole model and the detuning of the excitation frequency

Journal of Physical Chemistry A

Volumn 117, Issue 22, 2013, Pages 4584-4590

  Hermida Ramon, Jose M ^a   Guerrini, Luca ^a,b,c   Alvarez Puebla, Ramon A ^b,c,d  

^a UNIVERSITY OF VIGO   (Spain)

^b UNIVERSITAT ROVIRA I VIRGILI   (Spain)

^c CTQC Centro de Tecnologia Quimica de Cataluña   (Spain)

^d INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; PLASMONS; RAMAN SCATTERING; RAMAN SPECTROSCOPY; SURFACE PLASMON RESONANCE; SURFACE SCATTERING;

CHEMICAL ENVIRONMENT; COMPUTATIONAL TIME; EXCITATION FREQUENCY; EXPERIMENTAL SPECTRA; LOCALIZED SURFACE PLASMON RESONANCE; MULTIPLEX ANALYSIS; SURFACE-ENHANCED RAMAN SCATTERING SPECTROSCOPIES; VIBRATIONAL BANDS;

SPECTRUM ANALYSIS;

EID: 84879496502     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp402926w     Document Type: Article

References (42)

1. Sharma, B.; Frontiera, R. R.; Henry, A.-I.; Ringe, E.; Van Duyne, R. P. SERS: Materials, Applications, and the Future Mater. Today 2012, 15, 16-25
2. Alvarez-Puebla, R. A.; Liz-Marzan, L. M. SERS Detection of Small Inorganic Molecules and Ions Angew. Chem., Int. Ed. 2012, 51, 11214-11223
3. Lee, Y.-E. K.; Smith, R.; Kopelman, R. Nanoparticle PEBBLE Sensors in Live Cells and in Vivo Annu. Rev. Anal. Chem. 2009, 2, 57-76
4. Ando, J.; Fujita, K.; Smith, N. I.; Kawata, S. Dynamic SERS Imaging of Cellular Transport Pathways with Endocytosed Gold Nanoparticles Nano Lett. 2011, 11, 5344-5348
5. Kim, H.; Kosuda, K. M.; Van Duyne, R. P.; Stair, P. C. Resonance Raman and Surface- and Tip-Enhanced Raman Spectroscopy Methods to Study Solid Catalysts and Heterogeneous Catalytic Reactions Chem. Soc. Rev. 2010, 39, 4820-4844
6. Lee, S. J.; Moskovits, M. Remote Sensing by Plasmonic Transport J. Am. Chem. Soc. 2012, 134, 11384-11387
7. Morton, S. M.; Silverstein, D. W.; Jensen, L. Theoretical Studies of Plasmonics using Electronic Structure Methods Chem. Rev. 2011, 111, 3962-3994
8. Jensen, L.; Aikens, C. M.; Schatz, G. C. Electronic Structure Methods for Studying Surface-Enhanced Raman Scattering Chem. Soc. Rev. 2008, 37, 1061-1073
9. Stiles, P. L.; Dieringer, J. A.; Shah, N. C.; Van Duyne, R. R. Surface-Enhanced Raman Spectroscopy. In Annual Review of Analytical Chemistry; Annual Reviews: Palo Alto, 2008; Vol. 1, pp 601-626.
10. Chen, H.; McMahon, J. M.; Ratner, M. A.; Schatz, G. C. Classical Electrodynamics Coupled to Quantum Mechanics for Calculation of Molecular Optical Properties: A RT-TDDFT/FDTD Approach J. Phys. Chem. C 2010, 114, 14384-14392
11. Schatz, G. C.; Young, M. A.; Van Duyne, R. P. Electromagnetic Mechanism of SERS; Kneipp, K.; Kneipp, H.; Moskovits, M., Eds.; Springer-Verlag: Berlin, Germany, 2006; Vol. 103, pp 19-46.
12. Zhao, L. L.; Jensen, L.; Schatz, G. C. Pyridine-Ag-20 Cluster: A Model System for Studying Surface-enhanced Raman Scattering J. Am. Chem. Soc. 2006, 128, 2911-2919
13. Kleinman, S. L.; Sharma, B.; Blaber, M. G.; Henry, A. I.; Valley, N.; Freeman, R. G.; Natan, M. J.; Schatz, G. C.; Van Duyne, R. P. Structure Enhancement Factor Relationships in Single Gold Nanoantennas by Surface-Enhanced Raman Excitation Spectroscopy J. Am. Chem. Soc. 2013, 135, 301-308
14. Lombardi, J. R.; Birke, R. L.; Lu, T. H.; Xu, J. Charge-Transfer Theory of Surface Enhanced Raman-Spectroscopy: Herzberg-Teller Contributions J. Chem. Phys. 1986, 84, 4174-4180
15. Arenas, J. F.; Tocon, I. L.; Otero, J. C.; Marcos, J. I. Charge Transfer Processes in Surface-Enhanced Raman Scattering. Franck-Condon Active Vibrations of Pyridine J. Phys. Chem. 1996, 100, 9254-9261
16. Persson, B. N. J.; Zhao, K.; Zhang, Z. Chemical Contribution to Surface-Enhanced Raman Scattering Phys. Rev. Lett. 2006, 96
17. Lombardi, J. R.; Birke, R. L. A Unified View of Surface-Enhanced Raman Scattering Acc. Chem. Res. 2009, 42, 734-742
18. Lombardi, J. R.; Birke, R. L. The Theory of Surface-Enhanced Raman Scattering J. Chem. Phys. 2012, 136, 144704
19. Zayak, A. T.; Choo, H.; Hu, Y. S.; Gargas, D. J.; Cabrini, S.; Bokor, J.; Schuck, P. J.; Neaton, J. B. Harnessing Chemical Raman Enhancement for Understanding Organic Adsorbate Binding on Metal Surfaces J. Phys. Chem. Lett. 2012, 3, 1357-1362
20. Zayak, A. T.; Hu, Y. S.; Choo, H.; Bokor, J.; Cabrini, S.; Schuck, P. J.; Neaton, J. B. Chemical Raman Enhancement of Organic Adsorbates on Metal Surfaces Phys. Rev. Lett. 2011, 106, 083003
21. Moore, J. E.; Morton, S. M.; Jensen, L. Importance of Correctly Describing Charge-Transfer Excitations for Understanding the Chemical Effect in SERS J. Phys. Chem. Lett. 2012, 3, 2470-2475
22. Morton, S. M.; Jensen, L. Understanding the Molecule-Surface Chemical Coupling in SERS J. Am. Chem. Soc. 2009, 131, 4090-4098
23. Jensen, L.; Schatz, G. C. Resonance Raman Scattering of Rhodamine 6G as Calculated Using Time-Dependent Density Functional Theory J. Phys. Chem. A 2006, 110, 5973-5977
24. Gersten, J.; Nitzan, A. Electromagnetic Theory of Enhanced Raman-Scattering by Molecules Adsorbed on Rough Surfaces J. Chem. Phys. 1980, 73, 3023-3037
25. Wu, D. Y.; Zhao, L. B.; Liu, X. M.; Huang, R.; Huang, Y. F.; Ren, B.; Tian, Z. Q. Photon-Driven Charge Transfer and Photocatalysis of p -Aminothiophenol in Metal Nanogaps: a DFT Study of SERS Chem. Commun. 2011, 47, 2520-2522
26. Norman, P.; Bishop, D. M.; Jensen, H. J. A.; Oddershede, J. Near-Resonant Absorption in the Time-Dependent Self-Consistent Field and Multiconfigurational Self-Consistent Field Approximations J. Chem. Phys. 2001, 115, 10323-10334
27. Krpetic, Z.; Guerrini, L.; Larmour, I. A.; Reglinski, J.; Faulds, K.; Graham, D. Importance of Nanoparticle Size in Colorimetric and SERS-Based Multimodal Trace Detection of Ni(II) Ions with Functional Gold Nanoparticles Small 2012, 8, 707-714
28. Turkevich, J.; Stevenson, P. C.; Hillier, J. A Study of the Nucleation and Growth Processes in the Synthesis of Colloidal Gold Discuss. Faraday Soc. 1951, 55-75
29. Frens, G. Controlled Nucleation for Regulation of Particle-Size in Monodisperse Gold Suspensions Nature [London], Phys. Sci. 1973, 241, 20-22
30. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Gaussian 09, revision B.01; Gaussian, Inc.: Wallingford CT, 2009.
31. Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
32. Jensen, F. Introduction to Computational Chemistry; John Wiley & Sons: New York, 1999.
33. Le Ru, E.; Etchegoin, P. Principles of Surface Enhanced Raman Spectroscopy and Related Plasmonic Effects; Elsevier: New York, 2009.
34. Wu, D.-Y.; Liu, X.-M.; Duan, S.; Xu, X.; Ren, B.; Lin, S.-H.; Tian, Z.-Q. Chemical Enhancement Effects in SERS Spectra: A Quantum Chemical Study of Pyridine Interacting with Copper, Silver, Gold and Platinum Metals J. Phys. Chem. C 2008, 112, 4195-4204
35. Alvarez-Puebla, R. A.; Dos Santos, D. S.; Aroca, R. F. SERS Detection of Environmental Pollutants in Humic Acid-Gold Nanoparticle Composite Materials Analyst 2007, 132, 1210-1214
36. Alvarez-Puebla, R. A. Effects of the Excitation Wavelength on the SERS Spectrum J. Phys. Chem. Lett. 2012, 3, 857-866
37. Moskovits, M.; Suh, J. S. Surface Selection-Rules for Surface-Enhanced Raman-Spectroscopy-Calculations and Application to the Surface-Enhanced Raman-Spectrum of Phthalazine on Silver J. Phys. Chem. 1984, 88, 5526-5530
38. Moskovits, M.; Suh, J. S. The Geometry of Several Molecular Ions Adsorbed on the Surface of Colloidal Silver J. Phys. Chem. 1984, 88, 1293-1298
39. Moskovits, M.; Suh, J. S. Surface Geometry Change in 2-Naphthoic Acid Adsorbed on Silver J. Phys. Chem. 1988, 92, 6327-6329
40. Cossaro, A.; Mazzarello, R.; Rousseau, R.; Casalis, L.; Verdini, A.; Kohlmeyer, A.; Floreano, L.; Scandolo, S.; Morgante, A.; Klein, M. L. X-ray Diffraction and Computation Yield the Structure of Alkanethiols on Gold(111) Science 2008, 321, 943-946
41. n (n = 10, 20, 35, 56, 84, 120) Tetrahedral Clusters J. Phys. Chem. C 2008, 112, 11272-11279
42. n (n = 2-8, 20) J. Phys. Chem. C 2007, 111, 4756-4764