Journal
JOURNAL OF MOLECULAR STRUCTURE
Volume 1035, Issue -, Pages 326-331Publisher
ELSEVIER
DOI: 10.1016/j.molstruc.2012.10.066
Keywords
SERS; DFT; Crystal violet; Chemical enhancement
Categories
Funding
- Intergovernmental Cooperation Projects in Science and Technology of the Ministry of Science and Technology of PRC [5]
- Department of Education of Jiangsu Province [CXLX11_0245]
- National Natural Science Foundation of China [50972059]
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Six silver colloids were prepared by the reduction of silver nitrate with different amounts of sodium citrate. The obtained silver colloids were characterised by UV-vis spectroscopy, transmission electron microscopy and zeta potential measurements. The surface-enhanced Raman scattering (SERS) activities of these silver colloids were investigated using crystal violet (CV) as a SERS probe. Based on density functional theory (DFT) calculations at the level of B3LYP, the Raman spectra and the optimised geometry of CV were analysed. The results show that the sodium. citrate content strongly influences the sizes, zeta potentials and SERS activities of the silver colloids. As the sodium citrate content increases in the preparation of silver colloids, the mean diameters of the silver nanoparticles decrease. The most intense SERS of CV on the silver colloids is obtained when 3 mL of 1% sodium citrate is used. CV has D-3 point group symmetry, and the Raman vibrational modes belong to A(1) or E irreducible representations. The non-totally symmetric vibrational modes E are selectively enhanced in the SERS of CV through a Herzberg-Teller vibronic coupling mechanism, indicating a considerable charge transfer between CV and the silver nanoparticles. (c) 2012 Elsevier B.V. All rights reserved.
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