Two models of PHBA adsorbed on the surface of silver nanoparticles were established, and each of them corresponding to an experimental configuration: the first model is PHBA adsorbed on one Ag atom through carboxyl, a...Two models of PHBA adsorbed on the surface of silver nanoparticles were established, and each of them corresponding to an experimental configuration: the first model is PHBA adsorbed on one Ag atom through carboxyl, and the second one is PHBA adsorbed on two Ag atoms through carboxyl and hydroxyl. And the Raman spectra of these two models using DFT-B3PW91 with lanl2dz were calculated; it was found that the calculated Raman frequencies are in good agreement with experimental values. So one can conclude that the simplified models are probably reasonable to describe some surface enhanced Raman experiments.展开更多
文摘Two models of PHBA adsorbed on the surface of silver nanoparticles were established, and each of them corresponding to an experimental configuration: the first model is PHBA adsorbed on one Ag atom through carboxyl, and the second one is PHBA adsorbed on two Ag atoms through carboxyl and hydroxyl. And the Raman spectra of these two models using DFT-B3PW91 with lanl2dz were calculated; it was found that the calculated Raman frequencies are in good agreement with experimental values. So one can conclude that the simplified models are probably reasonable to describe some surface enhanced Raman experiments.
