• 文献标题:   Magic Ratios for Connectivity-Driven Electrical Conductance of Graphene-like Molecules
  • 文献类型:   Article
  • 作  者:   GENG Y, SANGTARASH S, HUANG CC, SADEGHI H, FU YC, HONG WJ, WANDLOWSKI T, DECURTINS S, LAMBERT CJ, LIU SX
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
  • ISSN:   0002-7863
  • 通讯作者地址:   Univ Lancaster
  • 被引频次:   44
  • DOI:   10.1021/jacs.5b00335
  • 出版年:   2015

▎ 摘  要

Experiments using a mechanically controlled break junction and calculations based on density functional theory demonstrate a new magic ratio rule (MRR) that captures the contribution of connectivity to the electrical conductance of graphene-like aromatic molecules. When one electrode is connected to a site i and the other is connected to a site i' of a particular molecule, we assign the molecule a magic integer M-ii'. Two molecules with the same aromatic core but different pairs of electrode connection sites (i,i' and j,j', respectively) possess different magic integers M-ii' and M-jj'. On the basis of connectivity alone, we predict that when the coupling to electrodes is weak and the Fermi energy of the electrodes lies close to the center of the HOMO-LUMO gap, the ratio of their conductances is equal to (M-ii'/M-jj')(2). The MRR is exact for a tight-binding representation of a molecule and a qualitative guide for real molecules.