Molecule鈥揕ead Coupling at Molecular Junctions: Relation between the Real- and State-Space Perspectives

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• 作者：Tamar Zelovich ; Leeor Kronik ; Oded Hod
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2015
• 出版时间：October 13, 2015
• 年：2015
• 卷：11
• 期：10
• 页码：4861-4869
• 全文大小：495K
• ISSN：1549-9626

文摘

We present insights into the lead鈥搈olecule coupling scheme in molecular electronics junctions. Using a 鈥渟ite-to-state鈥?transformation that provides direct access to the coupling matrix elements between the molecular states and the eigenstate manifold of each lead, we find coupling bands whose character depends on the geometry and dimensionality of the lead. We use a standard tight-binding model to elucidate the origin of the coupling bands and explain their nature via simple 鈥減article-in-a-box鈥?type considerations. We further show that these coupling bands can shed light on the charge transport behavior of the junction. The picture presented in this study is not limited to the case of molecular electronics junctions and is relevant to any scenario where a finite molecular entity is coupled to a (semi)infinite system.