title: Fourier transform raman and density functional theory studies on the adsorption behavior of p-hydroxybenzoic acid on silver nanoparticles.
abstract: Two models of p-hydroxybenzoic acid (PHBA) adsorbed on the surfaces of silver nanoparticles were established, each of them corresponding to an experimental configuration. The first model is PHBA adsorbed on one Ag atom through the carboxyl group, and the second one is PHBA adsorbed on two Ag atoms through the carboxyl and hydroxyl groups. The Raman spectra of these two models using DFT-B3PW91 with lanl2dz were calculated; it was found that the calculated Raman frequencies were in good agreement with experimental values. So one can conclude that the simplified models are probably reasonable to describe some surface-enhanced Raman experiments.
authors.affiliation: Beijing Key Lab of Nanophotonics and Nanostructure, Department of Physics, Capital Normal University, Beijing 100037, People's Republic of China. wuhuijun322@126.com
authors.forename: Huijun
authors.initials: H
authors.lastname: Wu
authors.forename: Yan
authors.initials: Y
authors.lastname: Fang
authors.forename: P X
authors.initials: PX
authors.lastname: Zhang
mesh_terms: D000327:Adsorption; D005583:Fourier Analysis; D053768:Metal Nanoparticles / Q000737:chemistry*; D008956:Models, Chemical; D015394:Molecular Structure; D010226:Parabens / Q000737:chemistry*; D011789:Quantum Theory; D012680:Sensitivity and Specificity; D012834:Silver / Q000737:chemistry*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013499:Surface Properties
chemical_list: D010226:Parabens; D012834:Silver; C038193:4-hydroxybenzoic acid