Reuter Matthew G, Hansen Thorsten
Department of Chemistry, Northwestern University, Evanston, Illinois 60208, USA.
Department of Chemistry, H. C. Ørsted Institute, University of Copenhagen, DK 2100 Copenhagen, Denmark.
J Chem Phys. 2014 Nov 14;141(18):181103. doi: 10.1063/1.4901722.
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.
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。
