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The self-assembled monolayers (SAMs) of 1-adamantanethiolate and its derivatives on Au(111) surface were investigated. Density functional theory (DFT) calculation indicates that the most stable configuration for absorption is at the face centered cubic (fcc)-bridge site. Canonical ensemble molecular dynamics (MD) simulations were carried out to study the structures and energies of the SAMs. The ordered structures of the SAMs were analyzed by means of radial distribution function and the relative stability of the SAMs was compared. It was concluded by the comparison of various contributions to the SAM formation energy that the formation of the SAMs was determined by the intermolecular nonbonding interaction and the chemical bonding interaction of sulfur and gold. 相似文献
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利用密度泛函理论方法研究了IClO2异构化反应机理. 优化得到了七种异构体, 其中OIClO和IClOO还未见报道, 对各异构体的热力学稳定性进行了比较. 找到了异构化过程的过渡态, 并通过内禀反应坐标(IRC)计算确认了各个异构体之间的相互转化关系. 从量子拓扑学的角度, 对典型异构化反应通道IRC途径上的各点进行了电子密度拓扑分析, 讨论了反应过程中化学键的断裂、生成以及化学键的变化规律, 找到了反应途径上的能量过渡态(ETS)和结构过渡态(STS). 相似文献
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本文通过密度泛函理论和分子动力学模拟方法研究了异氰衍生物在Au(111)表面的吸附和自组装。分别采用平板模型和簇模型对苯异氰的吸附进行了密度泛函理论计算。利用自己建立的Au-C力场参数模拟了2-isocyanoazulene 和1,3-diethoxycarbonyl-2-isocyanoazulene 在 Au(111)的自组装。通过计算得到顶位吸附是最稳定的;通过模拟得出异氰衍生物确实能在Au(111)表面形成有序的面对边自组装单层,并且分子都能垂直位于Au(111)表面上。 相似文献
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The adsorption and self-assembly of isocyanide derivatives on Au(111) surface were investigated by density functional theory (DFF) and molecular dynamics simulation. The calculation for phenyl isocyanide by DFT was based on cluster and slab models. The self-assembled monolayers of 2-isocyanoazulene and 1,3-diethoxycarbony 1- 2-isocyanoazulene on Au(111) were simulated using Au-C force field parameters developed by us. It was found that the top site was the most preferred position, and the isocyanoazulene and its derivatives could form the ordered face to edge self-assembled monolayer on gold surface indeed, and the molecules stood on the gold surface vertically. 相似文献
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ClO与ClO自由基反应机理及电子密度拓扑分析 总被引:1,自引:0,他引:1
利用密度泛函理论对ClO与ClO自由基反应机理进行了深入理论探讨,在B3LYP/6-311++G(3df)水平上对该反应体系的反应物、中间体、过渡态及产物进行了几何构型优化,对反应通道进行了IRC(内禀反应坐标)路径解析,计算了沿各反应通道的能垒和离解能,并进行了零点能校正.从量子拓扑学的角度,对反应通道IRC途径上一些重要点进行了电子密度拓扑分析,讨论了反应过程中化学键的断裂、生成以及键的变化规律,找到了反应途径的能量过渡态和结构过渡态. 相似文献
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