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并苯配体夹心体系Tin(n-acene)2的分子结构及金属-金属键的理论研究
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作者 刘艳春 韩立志 +2 位作者 吴水星 孙振范 苏忠民 《海南师范大学学报(自然科学版)》 CAS 2018年第4期355-363,共9页
基于B88P86/ZORA-TZP理论方法,研究并苯配体夹心多金属体系。优化Ti_n(n-acene)_2(n=2,3,4)的各种可能的分子结构,并考虑电子多重度,讨论分子的稳定性。根据分子轨道特性和三重态下的自旋密度分布等,分析各稳定构型的电子结构。计算Ti... 基于B88P86/ZORA-TZP理论方法,研究并苯配体夹心多金属体系。优化Ti_n(n-acene)_2(n=2,3,4)的各种可能的分子结构,并考虑电子多重度,讨论分子的稳定性。根据分子轨道特性和三重态下的自旋密度分布等,分析各稳定构型的电子结构。计算Ti—Ti原子间的Mayer、Wiberg、Nalewajski-Mrozek键级指数,并辅以NPA、AIM计算的钛原子电荷,着重讨论Ti—Ti原子间的成键情况。所有Ti_n(n-acene)_2(n=2,3,4)体系中相邻金属原子间的Ti—Ti键基本都为单键,部分情况具有双键特性。D_(2h)Ti_3(An)_2(Singlet)中三个钛原子间存在明显的电子离域特性。此类分子有望用于电子或自旋电子输运方面的材料开发。 展开更多
关键词 并苯 钛原子 金属-金属键 成键分析 密度泛函理论
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ZIF-67 derived C&Co counter electrode in dye-sensitized solar cells
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作者 sun zhenfan HE Yunxiao +1 位作者 QIAO Xiaodong LEI Bingxin 《分子科学学报》 CAS 2024年第3期239-246,共8页
ZIF-67 containing cobalt cation was selected as the research object,and the carbon-containing cobalt matrix nanocomposite(C&Co)was obtained after heat treatment in a nitrogen atmosphere at the appropriate temperat... ZIF-67 containing cobalt cation was selected as the research object,and the carbon-containing cobalt matrix nanocomposite(C&Co)was obtained after heat treatment in a nitrogen atmosphere at the appropriate temperature.The nanostructures and morphologies of the nanocomposite were analyzed by X-ray diffraction,field emission scanning electron microscopy,transmission electron microscopy,and X-ray photoelectron spectroscopy.The electrochemical response was comprehensively characterized by cyclic voltammetry,electrochemical impedance spectroscopy,and Tafel polarization.The electrochemical analysis of the C&Co nanocomposite electrode shows that the electrode has an obvious electrocatalytic activity for the reduction of the triiodide compound.The conversion efficiency of dye-sensitized solar cells prepared with C&Co nanocomposite electrode shows 5.3%under the condition of AM1.5G simulated sunlight irradiation,which shows great application potential in Pt-free electrode materials. 展开更多
关键词 dye-sensitized solar cells counter electrode MOFS C&Co nanocomposite
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