通讯：在分子传输结中发现相消干涉特征。

Communication: Finding destructive interference features in molecular transport junctions.

作者信息

Reuter Matthew G, Hansen Thorsten

机构信息

Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.

Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, DK 2100 Copenhagen, Denmark.

出版信息

J Chem Phys. 2014 Nov 14;141(18):181103. doi: 10.1063/1.4901722.

DOI:10.1063/1.4901722

PMID:25399124

Abstract

Associating molecular structure with quantum interference features in electrode-molecule-electrode transport junctions has been difficult because existing guidelines for understanding interferences only apply to conjugated hydrocarbons. Herein we use linear algebra and the Landauer-Büttiker theory for electron transport to derive a general rule for predicting the existence and locations of interference features. Our analysis illustrates that interferences can be directly determined from the molecular Hamiltonian and the molecule-electrode couplings, and we demonstrate its utility with several examples.

摘要

将分子结构与电极 - 分子 - 电极传输结中的量子干涉特征相关联一直很困难，因为现有的理解干涉的准则仅适用于共轭烃。在此，我们使用线性代数和用于电子传输的朗道尔 - 比蒂克理论来推导预测干涉特征的存在和位置的一般规则。我们的分析表明，干涉可以直接从分子哈密顿量和分子 - 电极耦合中确定，并且我们通过几个例子展示了其效用。