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酞菁铂结构和性质研究:密度泛函理论计算 被引量:4
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作者 宋伟新 蔡雪 《黑龙江大学自然科学学报》 CAS 北大核心 2008年第5期687-691,共5页
在密度泛函理论(DFT)和TD-DFT理论基础上研究了酞菁铂化合物的分子结构,原子电荷,分子轨道能量,紫外-可见吸收和红外光谱,并将酞菁铂的电子吸收光谱的主要吸收进行了归属,并对红外光谱中特征峰进行了指认。
关键词 酞菁铂 红外光谱 密度泛函理论计算
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Bias-Polarity Dependent Electroluminescence from a Single Platinum Phthalocyanine Molecule 被引量:1
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作者 Aftab Farrukh Xiao-jun Tian +7 位作者 Fan-fang Kong Yun-jie Yu Shi-hao Jing Gong Chen Yao Zhang Yuan Liao Yang Zhang Zhen-chao Dong 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2021年第1期87-94,I0012,共9页
By using scanning tunneling microscope induced luminescence(STML)technique,we investigate systematically the bias-polarity dependent electroluminescence behavior of a single platinum phthalocyanine(PtPc)molecule and t... By using scanning tunneling microscope induced luminescence(STML)technique,we investigate systematically the bias-polarity dependent electroluminescence behavior of a single platinum phthalocyanine(PtPc)molecule and the electron excitation mechanisms behind.The molecule is found to emit light at both bias polarities but with different emission energies.At negative excitation bias,only the fluorescence at 637 nm is observed,which originates from the LUMOtHOMO transition of the neutral PtPc molecule and exhibits stepwise-like increase in emission intensities over three different excitation-voltage regions.Strong fluorescence in region(I)is excited by the carrier injection mechanism with holes injected into the HOMO state first;moderate fluorescence in region(II)is excited by the inelastic electron scattering mechanism;and weak fluorescence in region(III)is associated with an up-conversion process and excited by a combined carrier injection and inelastic electron scattering mechanism involving a spintriplet relay state.At positive excitation bias,more-than-one emission peaks are observed and the excitation and emission mechanisms become complicated.The sharp moleculespecific emission peak at〜911 nm is attributed to the anionic emission of PtPc-originated from the LUMO+1 tLUMO transition,whose excitation is dominated by a carrier injection mechanism with electrons first injected into the LUMO+1 or higher-lying empty orbitals. 展开更多
关键词 Scanning tunneling microscope induced luminescence ELECTROLUMINESCENCE Excitation mechanism Platinum phthalocyanine Anionic emission Neutral emission
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