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接触构型及电极距离对4,4′二巯基二苯醚分子电输运性质的影响 被引量:4
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作者 刘瑞金 李宗良 +2 位作者 闫循旺 宋秀能 王传奎 《原子与分子物理学报》 CAS CSCD 北大核心 2008年第3期519-522,共4页
利用从头计算方法和弹性散射格林函数的方法,对4,4′-二巯基二苯醚分子电输运特性的研究结果显示,分子与电极之间接触点的构型以及两电极之间的距离对4,4′-二巯基二苯醚分子的电输运性质都有很大影响,电流随电极距离的变化与耦合系数... 利用从头计算方法和弹性散射格林函数的方法,对4,4′-二巯基二苯醚分子电输运特性的研究结果显示,分子与电极之间接触点的构型以及两电极之间的距离对4,4′-二巯基二苯醚分子的电输运性质都有很大影响,电流随电极距离的变化与耦合系数的变化存在着密切关系.分子末端硫原子处于金原子的顶位上时电流的开启电压很小,而处在金(111)面的空位上时约有1.0 V左右电流禁区.与实验结果相比,硫原子更可能处在金(111)面的空位上方. 展开更多
关键词 接触构型 电极距离 电输运特性 分子电子学
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分子与电极不同接触构型对吩嗪类分子电子输运性质的影响
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作者 赵敬芬 赵文凯 +1 位作者 邹冬青 刘德胜 《济宁学院学报》 2015年第3期20-23,共4页
采用基于第一性原理的密度泛函理论与非平衡格林函数相结合方法,系统地研究了含不同氮原子的吩嗪类分子与金电极构成的不同分子器件中接触构型对其电子输运性质的影响.结果表明,分子与电极的接触构型是影响其电子输运特性的重要因素,不... 采用基于第一性原理的密度泛函理论与非平衡格林函数相结合方法,系统地研究了含不同氮原子的吩嗪类分子与金电极构成的不同分子器件中接触构型对其电子输运性质的影响.结果表明,分子与电极的接触构型是影响其电子输运特性的重要因素,不同的接触构型会产生不同平衡电导值,特别是以top位非对称方式接触时电导值最大,也就是说此连接方式最利于电子的传输,可以为进一步探索分子器件的电子输运性质和设计具有实用功能的分子器件提供一定的理论指导. 展开更多
关键词 分子电子学 吩嗪类分子 接触构型
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金纳米线接触构型相关的双重负微分电阻与整流效应
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作者 李永辉 闫强 +1 位作者 周丽萍 韩琴 《物理学报》 SCIE EI CAS CSCD 北大核心 2015年第5期343-350,共8页
运用第一性原理密度泛函理论(DFT)和非平衡格林函数(NEGF)方法,研究了[111]Au纳米线与1,4-二硫苯酚(DTB)构成的分子结的电子输运性质.构建并优化不同的Au-DTB接触构型,计算发现:尖端顶位构型最利于电流输运;非对称构型大多具有很好的整... 运用第一性原理密度泛函理论(DFT)和非平衡格林函数(NEGF)方法,研究了[111]Au纳米线与1,4-二硫苯酚(DTB)构成的分子结的电子输运性质.构建并优化不同的Au-DTB接触构型,计算发现:尖端顶位构型最利于电流输运;非对称构型大多具有很好的整流特性(最大整流比为25.6);部分结构出现双重负微分电阻(NDR)效应.分析表明,整流效应主要源于非对称接触构型两端S-Au键的稳定性差别;尖端金原子与硫原子的耦合能级中,近费米面的能级对低压区电子传输起主要作用;电压增大,离费米面较远的能级对输运起主导作用,DTB的本征能级也逐渐参与,这一转变致使电流出现两峰一谷的双重NDR效应. 展开更多
关键词 金纳米线 接触构型 负微分电阻效应 整流效应
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甲基异腈分子非弹性电子隧穿谱的理论研究
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作者 李伟 冷建材 周勇 《山东师范大学学报(自然科学版)》 CAS 2012年第1期60-61,66,共3页
从第一性原理出发,利用非弹性散射格林函数方法研究了甲基异腈分子的非弹性电子隧穿谱.结果表明:非弹性电子隧穿谱对接触构型和分子相对于金属衬底的倾角非常敏感,结果有助于实验上确定分子器件的几何结构.
关键词 非弹性电子隧穿谱 接触构型 甲基异腈分子
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电极位置和截面尺寸对分子器件输运性质的调控 被引量:2
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作者 樊帅伟 王日高 《物理学报》 SCIE EI CAS CSCD 北大核心 2018年第21期115-120,共6页
研究表明分子器件的性能受器件结构搭建精度影响,分子与电极接触构型的微弱变化可能引起电输运特性较大差异.本文运用密度泛函理论和非平衡格林函数相结合的方法,研究了由金纳米线与benzene-1,4-dithiol (BDT)形成的分子结的电输运性质... 研究表明分子器件的性能受器件结构搭建精度影响,分子与电极接触构型的微弱变化可能引起电输运特性较大差异.本文运用密度泛函理论和非平衡格林函数相结合的方法,研究了由金纳米线与benzene-1,4-dithiol (BDT)形成的分子结的电输运性质.通过对不同的Au-BDT接触构型输运性质的研究,发现当两电极处于对位构型时,有较好的电荷输运行为,而且比较符合制备工艺要求;当电极偏离轴线的角度不大于5?,且电极散射截面尺寸不小于4×4时,该分子结体系的电导和透射谱均比较稳定.电极截面尺寸小于4×4或者电极偏离轴线的夹角大于5?时,透射谱在费米能级附近出现不连续现象,导致体系电导降低.较小电极截面尺寸或者电极以较大角度偏离轴线将导致该分子结体系电导降低和透射谱连续性降低,主要是组成电极的金原子轨道与苯基分子轨道耦合缺失造成的.该研究为Au-BDT-Au体系设计和制备过程中电极的位置及电极截面尺寸做了科学的界定. 展开更多
关键词 接触构型 透射谱 轨道耦合缺失
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Spin Polarization at Organic-Ferromagnetic Interface: Effect of Contact Configuration
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作者 李营 张广平 +4 位作者 谢震 张朝 任俊峰 王传奎 胡贵超 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2016年第3期344-348,I0002,共6页
Based on ab initio theory, the interracial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic con- tact configurations. The res... Based on ab initio theory, the interracial spin polarization of a benzene-dithiolate molecule vertically adsorbed on a nickel surface is investigated by adopting different microscopic con- tact configurations. The results demonstrate a strong dependence of the interfacial spin polarization on the contact configuration, where the sign of spin polarization may vary from positive to negative with the change of contact configuration. By analyzing the projected density of states, an interracial orbital hybridization between the 3d orbital of the nickel atom and the sp3 hybridized orbital of the sulfur atom is observed. We also simulated the interracial adsorption in mechanically controllable break junction experiments. The magne- toresistance obtained from Julliere model is about 27% based on the calculated interracial spin polarization, which is consistent with experimental measurement. 展开更多
关键词 Organic spintronics Spin polarization INTERFACE Contact configuration
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An elastic-plastic contact model for line contact structures 被引量:8
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作者 Haibin Zhu Yingtao Zhao +2 位作者 Zhifeng He Ruinan Zhang Shaopeng Ma 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS CSCD 2018年第5期36-45,共10页
Although numerical simulation tools are now very powerful,the development of analytical models is very important for the prediction of the mechanical behaviour of line contact structures for deeply understanding conta... Although numerical simulation tools are now very powerful,the development of analytical models is very important for the prediction of the mechanical behaviour of line contact structures for deeply understanding contact problems and engineering applications.For the line contact structures widely used in the engineering field,few analytical models are available for predicting the mechanical behaviour when the structures deform plastically,as the classic Hertz’s theory would be invalid.Thus,the present study proposed an elastic-plastic model for line contact structures based on the understanding of the yield mechanism.A mathematical expression describing the global relationship between load history and contact width evolution of line contact structures was obtained.The proposed model was verified through an actual line contact test and a corresponding numerical simulation.The results confirmed that this model can be used to accurately predict the elastic-plastic mechanical behaviour of a line contact structure. 展开更多
关键词 line contact elastic-plastic model contact pressure distribution contact width contact strength
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Evaluating the blast mitigation performance of hard/soft composite structures through field explosion experiment and numerical analysis 被引量:5
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作者 Fengyuan Yang Zhijie Li +1 位作者 Zhuo Zhuang Zhanli Liu 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2022年第1期27-36,共10页
The application of hard/soft composite structure in personnel armor for blast mitigation is relatively practical and effective in realistic protection engineering,such as the shell/liner system of the helmet.However,t... The application of hard/soft composite structure in personnel armor for blast mitigation is relatively practical and effective in realistic protection engineering,such as the shell/liner system of the helmet.However,there is still lacking a reliable experi-mental methodology to effectively evaluate the blast mitigation performance when the structure directly contacts the protected target,which limits the development of protection structures.In this paper,we proposed a new method to evaluate experi-mentally and numerically the blast mitigation performance of hard/soft composite structures.The blast mitigation mechanism is analyzed.The hard/soft structures were composed of ultra-high molecular weight polyethylene(UHMWPE)composite and expanded polyethylene(EPE)foam.In field explosion experiment,a 7.0 kg trinitrotoluene(TNT)spherical charge is used to generate blast waves at a 3.8 m stand-off distance.A pressure test device is designed to support the tested structure and measure the transmitted blast pressure pulses after passing through the structure.Experimental results indicate that the hard/soft structures can mitigate the blast pressure pulse into the triangular pressure pulse,through making the pulse profile flatter,reducing the pressure amplitude,and delaying the pulse arrival time.Specifically,the combination of 7 mm UHMWPE composite and 20 mm EPE foam can reduce the blast pressure amplitude by 40%.Correspondingly,the finite element simulation is also carried out to understand the blast mitigation mechanism.The numerical results indicate that the regulation for blast pressure pulses mainly complete at the hard/soft interface,which is attributed to the reflection of pressure waves at the interface and the deformation of the soft layer compressed by the hard layer possessing kinetic energy.Furthermore,based on these analyses,the corresponding theoretical model is proposed,and it can well explain the experimental and numerical results.This study is meaningful for evaluating and designing high-performance blast mitigation structures. 展开更多
关键词 Blast mitigation Composite structure Field explosion experiment Numerical simulation
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