Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physics Chemistry C, copyright © 2021 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.1c03290
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Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Interference Controls Conductance in Phthalocyanine Molecular Junctions
AU - Gonzalez, Maria Teresa
AU - Ismael, Ali
AU - Garcia-Igleslias, Miguel
AU - Leary, Edmund
AU - Rubio-Bollinger, Gabino
AU - Grace, Iain
AU - Gonzalez-Rodriguez, David
AU - Torres, Tomas
AU - Lambert, Colin
AU - Agrait, Nicolas
N1 - This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physics Chemistry C, copyright © 2021 American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcc.1c03290
PY - 2021/7/6
Y1 - 2021/7/6
N2 - We report an experimental and theoretical study of the single-molecule conductance of two separate families of regioisomeric phthalocyanine derivatives in which the binding groups are connected at opposite or at contiguous positions about the phthalocyanine moiety. We observe that compounds with the longest distance between the anchoring groups yield molecular junctions with a higher conductance compared to those with a shorter distance. We performed both density functional theory (DFT) and tight binding calculations to understand how interference effects explain the experimental results including the role of constructive and destructive quantum interference in five phthalocyanine derivatives.
AB - We report an experimental and theoretical study of the single-molecule conductance of two separate families of regioisomeric phthalocyanine derivatives in which the binding groups are connected at opposite or at contiguous positions about the phthalocyanine moiety. We observe that compounds with the longest distance between the anchoring groups yield molecular junctions with a higher conductance compared to those with a shorter distance. We performed both density functional theory (DFT) and tight binding calculations to understand how interference effects explain the experimental results including the role of constructive and destructive quantum interference in five phthalocyanine derivatives.
U2 - 10.1021/acs.jpcc.1c03290
DO - 10.1021/acs.jpcc.1c03290
M3 - Journal article
VL - 125
SP - 15036
EP - 15043
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 27
ER -