Magic ratios for connectivity-driven electrical conductance of graphene-like molecules

Geng, Yan and Sangtarash, Sara and Huang, Cancan and Sadeghi, Hatef and Fu, Yongchun and Hong, Wenjing and Wandlowski, Thomas and Decurtins, Silvio and Lambert, Colin J. and Liu, Shi-xia (2015) Magic ratios for connectivity-driven electrical conductance of graphene-like molecules. Journal of the American Chemical Society, 137 (13). pp. 4469-4476. ISSN 0002-7863

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Abstract

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” Mii′. Two molecules with the same aromatic core but different pairs of electrode connection sites (i,i′ and j,j′, respectively) possess different magic integers Mii′ and Mjj′. 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 (Mii′/Mjj′)^2. The MRR is exact for a tight-binding representation of a molecule and a qualitative guide for real molecules.

Item Type:
Journal Article
Journal or Publication Title:
Journal of the American Chemical Society
Additional Information:
Date of Acceptance: 17/03/2015
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/1500/1503
Subjects:
ID Code:
73406
Deposited By:
Deposited On:
09 Apr 2015 08:47
Refereed?:
Yes
Published?:
Published
Last Modified:
05 Aug 2020 03:13