Graph-theoretical exploration of the relation between conductivity and connectivity in heteroatom-containing single-molecule junctions

研究成果: ジャーナルへの寄稿学術誌査読

抄録

In this study, we employ the Sachs graph theory to formulate the conduction properties of a single-molecular junction consisting of a molecule in which one carbon atom of an alternant hydrocarbon is replaced with a heteroatom. The derived formula includes odd and even powers of the adjacency matrix, unlike the graph of the parental structure. These powers correspond to odd- and even-length walks. Furthermore, because the heteroatom is represented as a self-loop of unit length in the graph, an odd number of passes of the self-loop will change the parity of the length of the walk. To confirm the aforementioned effects of heteroatoms on conduction in an actual sample, the conduction behavior of meta-connected molecular junctions consisting of a heterocyclic six-membered ring, whose conductive properties have already been experimentally determined, was analyzed based on the enumerated number of walks.

本文言語英語
論文番号091102
ジャーナルJournal of Chemical Physics
156
9
DOI
出版ステータス出版済み - 3月 7 2022

!!!All Science Journal Classification (ASJC) codes

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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