Complex-band structure: a method to determine the off-resonant electron transport in oligomers

被引：28

作者：

Fagas, G ^{[1
]}

Kambili, A

Elstner, M

机构：

[1] Univ Regensburg, Inst Theoret Phys, D-93040 Regensburg, Germany

[2] Univ Gesamthsch Paderborn, D-33098 Paderborn, Germany

[3] Deutsch Krebsforschungszentrum, Abt Mol Biophys, D-69120 Heidelberg, Germany

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 389卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.03.090

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We validate that off-resonant electron transport across ultra-short oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the energy spectrum of a periodic structure as a function of complex wavevector. An exact mapping to the complex wavevector is demonstrated by first-principle-based calculations of: (a) the conductance of molecular junctions of phenyl-ethynylene wires covalently bonded to graphitic ribbons as a function of the bridge length, and (b) the complex-band structure of poly-phenyl-ethynylene. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：268 / 273

页数：6

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