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论文类型：期刊论文

发表时间：2011-12-01

发表刊物：CHINESE JOURNAL OF CHEMICAL PHYSICS

收录刊物：Scopus、CSCD、SCIE

卷号：24

期号：6

页面范围：665-671

ISSN号：1674-0068

关键字：Surface-enhanced Raman scattering; 1,4-Benzenedithiol molecule; Surface-enhanced resonance Raman scattering; Charge transfer

摘要：Surface-enhanced Raman scattering (SERS) and surface-enhanced resonance Raman scattering (SERRS) spectra of the 1,4-benzenedithiol molecule in the junction of two Au-3 clusters have been calculated using density functional theory; (DFT) and time-dependent DFT method. In order to investigate the contribution of charge transfer (CT) enhancement, the wavelengths of incident light are chosen to be at resonance with four representative excited states, which correspond to CT in four different forms. Compared with SERS spectrum, SERBS spectra are enhanced enormously with distinct enhancement factors, which can be attributed to CT resonance in different forms.