【摘 要】
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The Raman and absorption spectra of Ag2-PATP-Au2 junction adsorbed on graphene and B-doped graphene were investigated by using density functional theory(DFT)and
【机 构】
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SchoolofPhysics&OptoelectronicTechnologyandCollegeofAdvancedScienceandTechnology,DalianUniversityofT
【出 处】
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第五届全国计算原子与分子物理学术会议
论文部分内容阅读
The Raman and absorption spectra of Ag2-PATP-Au2 junction adsorbed on graphene and B-doped graphene were investigated by using density functional theory(DFT)and time-dependent DFT method.The interactions between the graphene and junction cause charge transfer(CT)from graphene to junction or vice versa due to their different work functions.This CT results in charge redistribution on the junction,inducing the changes of static polarizabilities,which directly influence the enhancement in normal Raman spectra.The absorption spectra shows that the graphene and B-doped graphene induce some CT excited states in the visible and infrared region.When the energy of incident light is close to the energy of these CT excited states,these electronic transitions will be excited leading to the enhancement in pre-resonant Raman scattering(pre-RRS)spectra.In pre-RRS spectra,the B-doped model possess stronger Raman intensities,since they produces more CT excited states with intense oscillator strength near the incident light than the graphene model.The non-totally symmetric modes(b2)are strongly enhanced as well as the totally symmetric modes(a1),indicating the contribution of Herzberg–Teller(HT)scattering.The charge difference densities(CDDs)method was employed to directly visualize the CT from graphene sheet to molecule.
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