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论文类型：期刊论文

发表时间：2021-02-02

发表刊物：JOURNAL OF RAMAN SPECTROSCOPY

卷号：51

期号：12

页面范围：2425-2434

ISSN号：0377-0486

关键字：caged clusters; DFT; explosives detection; FOX‐ 7; SERRS

摘要：Detection 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@Au-12 and M@Ag-12 (M (sic) 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@Au-12/Ag-12 is strongly enhanced by up to 6 x 10(4) 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 10(4). 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.