| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1402421 | Journal of Molecular Structure | 2014 | 6 Pages |
•PABA were adsorbed on the dried silver-coated filter paper.•PABA were adsorbed on the silver nano-particles in the silver colloidal solution.•Five models of PABA adsorbed were established.•The Raman spectra of the five models using DFT-B3PW91 with lanl2dz were calculated.•The calculated values of the models were in good agreement with experimental values.
Surface-enhanced Raman scattering (SERS) spectra of P-Aminobenzoic Acid (PABA) adsorbed on the silver nano-particles were studied, respectively, in the silver colloidal solution and on the dried silver-coated filter paper. To further study the adsorption behaviors of PABA on the different substrates, we analyze the problem by means of theoretical calculation. Five models of PABA adsorbed on the surfaces of silver nano-particles were established. The Raman spectra of these five models using DFT-B3PW91 with lanl2dz were calculated. By comparing the theoretical values with the experimental values, we found that the calculated Raman frequencies of the models were in good agreement with experimental values, respectively. So we can believe that the simplified models are probably reasonable to describe some surface- enhanced Raman experiments.
