H-H互变异构对酞菁的干扰效应：一种潜在的双端单分子电子开关
Interference effects in phtalocyanine controlled by H-H tautomerization: a potential two-terminal unimolecular electronic switch
摘要：
本文研究了酞菁（H2 Pc）的两种氢互变异构体构型与枯烯和金引线的电输运性质。氢的互变异构作用通过改变具有相同对称性的分子轨道靠近费米能级的性质来影响H2 Pc的电子态。HOMO和HOMO-1之间的近简并性导致明显的干涉效应，导致两种互变异构体构型的电流发生很大变化，特别是在低偏压状态下。两种类型的平面结被认为是：cumulene-H2 Pc-cumulene和金-H2 Pc-金。这两种状态下的分子电导都有显著的差异。此外，与金引线的结显示出明显的负微分电阻（NDR）在高偏置电压，以及弱的NDR在中间偏置。
英文摘要：
We investigate the electrical transport properties of two hydrogen tautomer configurations of phthalocyanine (H2Pc) connected to cumulene and gold leads. Hydrogen tautomerization affects the electronic state of H2Pc by switching the character of molecular orbitals with the same symmetry close to the Fermi level. The near degeneracy between the HOMO and HOMO-1 leads to pronounced interference effects, causing a large change in current for the two tautomer configuratons, especially in the low-bias regime. Two types of planar junctions are considered: cumulene-H2Pc-cumulene and gold-H2Pc-gold. Both demonstrate prominent difference in molecular conductance between ON and OFF states. In addition, junctions with gold leads show pronounced negative differential resistance (NDR) at high bias voltage, as well as weak NDR at intermediate bias.
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