Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 137, Issue 13, Pages 4469-4476Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jacs.5b00335
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Funding
- Swiss National Science Foundation [200021-147143]
- European Commission (EC) FP7 ITN MOLESCO Project [606728]
- U.K. EPSRC [EP/K001507/1, EP/J014753/1, EP/H035818/1]
- EPSRC [EP/K001507/1, EP/J014753/1, EP/M014452/1, EP/H035818/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/J014753/1, EP/M014452/1, EP/H035818/1, EP/K001507/1] Funding Source: researchfish
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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.
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