Home > Research > Publications & Outputs > Exploring quantum interference in heteroatom-su...

Associated organisational unit

Electronic data

  • c6nr01907b

    Rights statement: © Royal Society of Chemistry 2016.

    Accepted author manuscript, 1.32 MB, PDF document

    Available under license: CC BY-NC


Text available via DOI:

View graph of relations

Exploring quantum interference in heteroatom-substituted graphene-like molecules

Research output: Contribution to journalJournal article

Article number8
<mark>Journal publication date</mark>21/07/2016
Issue number27
Number of pages7
Pages (from-to)13199-13205
Publication statusPublished
Early online date16/06/16
Original languageEnglish


If design principles for controlling quantum interference in single molecules could be elucidated and verified, then this will lay the foundations for exploiting such effects in nanoscale devices and thin-film materials. When the core of a graphene-like polyaromatic hydrocarbon (PAH) is weakly coupled to external electrodes by atoms i and j, the single-molecule electrical conductance σ_ij depends on the choice of connecting atoms i, j. Furthermore, provided the Fermi energy is located between the HOMO and LUMO, conductance ratios σ_ij/σ_lm corresponding to different connectivities i, j and l,m are determined by quantum interference within the PAH core. In this paper, we examine how such conductance ratios change when one of the carbon atoms within the ‘parent’ PAH core is replaced by a heteroatom to yield a ‘daughter’ molecule. For bipartite parental cores, in which odd-numbered sites are connected to even-numbered sites only, the effect of heteroatom substitution onto an odd-numbered site is summarized by the following qualitative rules: (a) When i and j are odd, both parent and daughter have low conductances, (b) When i is odd and j is even, or vice versa both parent and daughter have high conductances and (c) When i,j are both even, the parent has a low conductance and the daughter a high conductance. These rules are verified by comparison with density-functional calculations on naphthalene, anthracene, pyrene and anthanthrene cores connected via two different anchor groups to gold electrodes.

Bibliographic note

© Royal Society of Chemistry 2016.