Abstract
AbstractDetection of explosive molecules is an important challenge due to the aggravating of global terrorism. It is known that surface‐enhanced resonance Raman scattering (SERRS) is a promising analysis technique for detecting various analytes in complex samples due to its high signal enhancement. Using density functional theory, the enhancement effect of SERRS for FOX‐7 adsorbed on M@Au12 and M@Ag12 (M V−, Nb−, Cr, Mo, W, and Mn+) clusters is explored. It is found that the electronic excitations can strongly enhance the SERRS of FOX‐7 in the visible and infrared regions. The intensity of SERRS spectra of FOX‐7–M@Au12/Ag12 is strongly enhanced by up to 6 × 104 compared with the static Raman intensity of FOX‐7, and the enhancement factor of FOX‐7 on Ag clusters is better than that of FOX‐7 on Au clusters. In addition, the enhanced vibration modes of FOX‐7 molecule are governed, to a large extent, by the charge state of the metal clusters and the energy of the incident light. The anionic Ag and Au complexes excited near 900 nm provide the strongest enhancement by about 104. Our results provide valuable guidance for the improvement of the explosives detection with high accuracy and also serve as a useful guidance to explore the experimental synthesis of multicomponent SERRS substrates.
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