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单分子器件的拉伸与断裂过程第一性原理研究:末端基团效应 被引量:3
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作者 孙峰 刘然 +4 位作者 索雨晴 牛乐乐 傅焕俨 季文芳 李宗良 《物理学报》 SCIE EI CAS CSCD 北大核心 2019年第17期287-294,共8页
基于密度泛函理论,研究了含S以及含N末端基团的分子结的拉伸与断裂过程.计算结果显示,对于尖端为锥形的金电极,当末端基团为-S时,拉断分子结的作用力大小为0.,59 nN,大于H原子未解离的-SH从金电极上断裂所需的0.25 nN作用力,但明显小于-... 基于密度泛函理论,研究了含S以及含N末端基团的分子结的拉伸与断裂过程.计算结果显示,对于尖端为锥形的金电极,当末端基团为-S时,拉断分子结的作用力大小为0.,59 nN,大于H原子未解离的-SH从金电极上断裂所需的0.25 nN作用力,但明显小于-S末端从平面金电极上断裂下来的约1.5 nN的作用力.当末端基团是-NH2或-NO2时,分子结断裂所需拉力分别为0.45和0.33 nN.体系轨道分布表明,分子与电极通过前线占据轨道耦合后形成的扩展体系分子轨道离域性越好,拉断分子结所需的作用力越大.自然键轨道(natural bond orbital,NBO)分析显示,若分子末端与电极间未形成成键轨道,末端原子上更多的NBO净电荷可以提高分子与电极间结合的稳定性.结合我们以前的研究,可以发现,-S末端和-NH2末端对金电极界面的微观构型具有明显的识别功能,这为精确操控并理解分子与金电极间的相互作用及界面结构提供了有用信息. 展开更多
关键词 单分子器件 分子结拉伸 分子结断裂 自然键轨道 界面识别
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Electric Field Induced Permanent Superconductivity in Layered Metal Nitride Chlorides HfNCl and ZrNCl
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作者 张帅 高默然 +3 位作者 傅焕俨 王欣敏 任治安 陈根富 《Chinese Physics Letters》 SCIE CAS CSCD 2018年第9期75-81,共7页
Devices of electric double-layer transistors (EDLTs) with ionic liquid have been employed as an effective way to dope carriers over a wide range. However, the induced electronic states can hardly survive in the mate... Devices of electric double-layer transistors (EDLTs) with ionic liquid have been employed as an effective way to dope carriers over a wide range. However, the induced electronic states can hardly survive in the materials after releasing the gate voltage VG at temperatures higher than the melting point of the selected ionic liquid. Here we show that a permanent superconductivity with transition temperature Tc of 24 and 15K is realized hi single crystals and polycrystalline samples of HfNCI and ZrNCI upon applying proper VG's at different temperatures. Reversible change between insulating and superconducting states can be obtained by applying positive and negative VG at low temperature such as 220K, whereas VG 's applied at 250K induce the irreversible superconducting transition. The upper critical field He2 of the superconducting states obtained at different gating temperatures shows similar temperature dependence. We propose a reasonable scenario that partial vacancy of Cl ions could be caused by applying proper VG's at slightly higher processing temperatures, which consequently results in a permanent electron doping in the system. Such a technique shows great potential to systematically tune the bulk electronic state in the similar two-dimensional systems. 展开更多
关键词 Electric Field Induced Permanent Superconductivity in Layered Metal Nitride Chlorides HfNCl and ZrNCl SC
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Gas-sensor property of single-molecule device:F_2 adsorbing effect
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作者 李宗良 毕俊杰 +5 位作者 刘然 衣晓华 傅焕俨 孙峰 魏明志 王传奎 《Chinese Physics B》 SCIE EI CAS CSCD 2017年第9期536-541,共6页
The single thiolated arylethynylene molecule with 9,10-dihydroanthracene core(denoted as TADHA) possesses pronounced negative differential conductance(NDC) behavior at lower bias regime. The adsorption effects of ... The single thiolated arylethynylene molecule with 9,10-dihydroanthracene core(denoted as TADHA) possesses pronounced negative differential conductance(NDC) behavior at lower bias regime. The adsorption effects of F2 molecule on the current and NDC behavior of TADHA molecular junctions are studied by applying non-equilibrium Green's formalism combined with density functional theory. The numerical results show that the F2 molecule adsorbed on the benzene ring of TADHA molecule near the electrode can dramatically suppresses the current of TADHA molecular junction. When the F2 molecule adsorbed on the conjugated segment of 9,10-dihydroanthracene core of TADHA molecule, an obviously asymmetric effect on the current curves induces the molecular system showing apparent rectifier behavior. However, the current especially the NDC behavior have been significantly enlarged when F2 addition reacted with triple bond of TADHA molecule. 展开更多
关键词 molecular device negative differential conductance(NDC) F2 adsorption gas-sensor effect
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