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Electron transport through a conjugated molecule with carbon nanotube leads
电子通过带碳纳米管导联的共轭分子的传递
A model carbon nanotube (CNT)-(CH)n-CNT structure is studied to understand electron transport through an interface between two conjugated systems.我们研究了一个模型碳纳米管(CNT)-(CH)n-CNT结构,以了解电子通过两个共轭体系之间界面的传递.The conductance of the CNT- (CH)n-CNT structures strongly depends on the bonding angle of the (CH)n-CNT bond.The minimum-energy relaxed geometry is relatively coplanar.CNT- (CH)n-CNT 结构的电导率强烈取决于(CH)n-CNT 键的键合角.最小能量驰豫构型相对来说是共平面的.The relationship of the conductance on the length of the (CH)n depends on the geometry of the (CH)n-CNT interface.电导率对（CH)n 的关系取决于(CH)n-CNT界面的（几何）构型.In the coplanar geometry,the conductance decreases with the length of the (CH)n.在共平面构型中,电导率随（CH)n的长度而下降.In the perpendicular geometry,the conductance increases with the length of the (CH)n.在垂直构型中,电导率随(CH)n的长度而提高.Calculations are performed using the nonequilibrium Green’s function formalism and tight-binding density functional theory我们用非平衡格林函数方法和紧束缚密度泛函理论进行了计算.