【摘要】 利用含时密度泛函理论来研究深紫外针尖增强拉曼散射光谱的化学增强机制的报道,引发了许多关于紫外针尖增强拉曼散射的实验研究。本文通过含时密度泛函理论来计算铝3-蒽醌分子-铝3结在262 nm光能量激发下的拉曼光谱,结果表明该分子的拉曼光谱是针尖增强共振拉曼散射光谱,其化学增强因子为107。这表明在生物和材料领域,针尖增强共振拉曼散射技术可用于深紫外区域的指纹振荡光谱研究。更多还原

【Abstract】 Chemical enhancement mechanisms on deep ultraviolet tip-enhanced Raman spectra(DUV-TERS) are investigated with time dependent density functional theory(TD-DFT),stimulated the recent UV-TERS experimental reports.The Raman spectrum of Al3-anthraquinone-Al3excited at 262 nm energy is calculated with TD-DFT in this paper.The results reveal that it is tipenhanced resonance Raman scattering,and chemical enhancement is on the order of 107.Then it is supposed that the technique of DUV-TERS can be used to study figurerprint vibrational spectroscopy in the fields of biology and material in resonance deep ultraviolet region.更多还原