Rights statement: This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 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.8b03023
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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
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TY - JOUR
T1 - Heteroatom-Induced Molecular Asymmetry Tunes Quantum Interference in Charge Transport through Single-Molecule Junctions
AU - Yang, Yang
AU - Gantenbein, Markus
AU - Alqorashi, Afaf
AU - Wei, Junying
AU - Sangtarash, Sara
AU - Hu, Duan
AU - Sadeghi, Hatef
AU - Zhang, Rui
AU - Pi, Jiuchan
AU - Chen, Lichuan
AU - Huang, Xiaoyan
AU - Li, Ruihao
AU - Liu, Junyang
AU - Shi, Jia
AU - Hong, Wenjing
AU - Lambert, Colin J.
AU - Bryce, Martin R.
N1 - This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry C, copyright © 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.8b03023
PY - 2018/7/5
Y1 - 2018/7/5
N2 - We studied the interplay between quantum interference (QI) and molecular asymmetry in charge transport through a single molecule. Eight compounds with five-membered core rings were synthesized, and their single-molecule conductances were characterized using the mechanically controllable break junction technique. It is found that the symmetric molecules are more conductive than their asymmetric isomers and that there is no statistically significant dependence on the aromaticity of the core. In contrast, we find experimental evidence of destructive QI in five-membered rings, which can be tuned by implanting different heteroatoms into the core ring. Our findings are rationalized by the presence of antiresonance features in the transmission curves calculated using nonequilibrium Green’s functions. This novel mechanism for modulating QI effects in charge transport via tuning of molecular asymmetry will lead to promising applications in the design of single-molecule devices.
AB - We studied the interplay between quantum interference (QI) and molecular asymmetry in charge transport through a single molecule. Eight compounds with five-membered core rings were synthesized, and their single-molecule conductances were characterized using the mechanically controllable break junction technique. It is found that the symmetric molecules are more conductive than their asymmetric isomers and that there is no statistically significant dependence on the aromaticity of the core. In contrast, we find experimental evidence of destructive QI in five-membered rings, which can be tuned by implanting different heteroatoms into the core ring. Our findings are rationalized by the presence of antiresonance features in the transmission curves calculated using nonequilibrium Green’s functions. This novel mechanism for modulating QI effects in charge transport via tuning of molecular asymmetry will lead to promising applications in the design of single-molecule devices.
U2 - 10.1021/acs.jpcc.8b03023
DO - 10.1021/acs.jpcc.8b03023
M3 - Journal article
VL - 122
SP - 14965
EP - 14970
JO - The Journal of Physical Chemistry C
JF - The Journal of Physical Chemistry C
SN - 1932-7447
IS - 26
ER -