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基于第一性原理和弹性散射格林函数方法,从理论上研究了门电场对一系列有机单分子结的电输运性质的影响. 结果显示,含有氧化还原中心并且在门电场方向具有较大电偶极矩的分子结能够对门电场有显著响应. 2,5-二甲基噻吩二硫醇的伏安特性显示了类似N-沟道金属氧化物半导体管性质. 这一独特的伏安特性可以从能级、耦合能以及原子电荷随门电场的演化来理解.  相似文献
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利用从头计算方法和弹性散射格林函数理论,对不同噻吩低聚物分子的电输运性质进行理论研究.结果显示,由于分子几何结构对称性的不同使得末端基团跟金电极的连接方式不同,导致了分子与电极间耦合常数以及分子轨道的扩展性不同.出现了同系列的噻吩低聚物分子中较长的分子比较短的分子导电性更好的反常现象.  相似文献
3.
李宗良  李怀志  马勇  张广平  王传奎 《中国物理 B》2010,19(6):67305-067305
A first-principles computational method based on the hybrid density functional theory is developed to simulate the electronic transport properties of oligomeric phenylene ethynylene molecular junctions with H 2 O molecules accumulated in the vicinity as recently reported by Na et al.[Nanotechnology 18 424001 (2007)].The numerical results show that the hydrogen bonds between the oxygen atoms of the oligomeric phenylene ethynylene molecule and H 2 O molecules result in the localisation of the molecular orbitals and lead to the lower transition peaks.The H 2 O molecular chains accumulated in the vicinity of the molecular junction can not only change the electronic structure of the molecular junctions,but also open additional electronic transport pathways.The obvious influence of H 2 O molecules on the electronic structure of the molecular junction and its electronic transport properties is thus demonstrated.  相似文献
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The inelastic electron tunneling spectroscopy (IETS) of semifluorinated hexadecanethiol junctions is theoretically studied. The numerical results show that the C-F vibration modes of semifluorinated alkanethiol series can not be detected, and the C-H stretching mode in IETS is related to the CH2 vibration. It is demonstrated that the Raman modes are preferred over IR modes in IETS, which is in good agreement with the experimental measurements presented by Beebe et al. [Nano Lett., 2007, 7(5): 1364].   相似文献
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We propose a scheme for approximately and conditionally teleporting an unknown atomic-entangled state in dissipative cavity QED. It is the further development of the scheme of [Phys. Rev. A 69 (2004) 064302], where the cavity mode decay has not been considered and the state teleportated is an unknown atomic state. In this paper, we investigate the influence of the decay on the approximate and conditional teleportation of the unknown atomic-entangled state, which is different from that teleportated in [Phys. Rev. A 69 (2004) 064302] and then give the fidelity of the teleportation, which depends on the cavity mode decay. The scheme may be generalized to not only the teleportation of the cavity-mode-entangled-state by means of a single atom but also the teleportation of the unknown trapped-ionentangled-state in a linear ion trap.  相似文献
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By p-type and n-type doping on the electrode edges of V-notched zigzag graphene nano-ribbons (ZGNRs), four V-notched ZGNR-based PN-junctions are designed theoretically. The electronic transport properties of the doped and un-doped V-notched ZGNRs are studied applying non-equilibrium Green's function method combined with the density functional theory. The numerical results show that, the doped systems are less conductive than the un-doped system, because after doping the transition states become localized. To our surprise, the ZGNR-based PN-junctions do not show obvious rectification by purely doping the boron atoms and nitrogen atoms on the edges of two ZGNR electrodes respectively. However, after hydrogenated the doped boron atoms and nitrogen atoms, the ZGNR systems present giant rectifications with the maximum rectification ratios up to 106107, which attributed to the vanishing of overlap between left-electrode sub-band and right-electrode sub-band in the negative bias regime after the doped boron and nitrogen atoms being hydrogenated. Due to the same reason, the hydrogenated doping systems also show large negative differential conductance behaviors.  相似文献
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