Breakdown of interference rules in azulene, a nonalternant hydrocarbon
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Breakdown of interference rules in azulene, a nonalternant hydrocarbon. / Xia, Jianlong; Capozzi, Brian; Wei, Sujun; Strange, Mikkel; Batra, Arunabh; Moreno, Jose R.; Amir, Roey J.; Amir, Elizabeth; Solomon, Gemma; Venkataraman, Latha; Campos, Luis M.
In: Nano Letters, Vol. 14, No. 5, 2014, p. 2941-2945.Research output: Contribution to journal › Journal article › Research › peer-review
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TY - JOUR
T1 - Breakdown of interference rules in azulene, a nonalternant hydrocarbon
AU - Xia, Jianlong
AU - Capozzi, Brian
AU - Wei, Sujun
AU - Strange, Mikkel
AU - Batra, Arunabh
AU - Moreno, Jose R.
AU - Amir, Roey J.
AU - Amir, Elizabeth
AU - Solomon, Gemma
AU - Venkataraman, Latha
AU - Campos, Luis M.
PY - 2014
Y1 - 2014
N2 - We have designed and synthesized five azulene derivatives containing gold-binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance measurements. We compare conducting paths through the 5-membered ring, 7-membered ring, and across the long axis of azulene. We find that changing the points of connectivity in the azulene impacts the optical properties (as determined from UV-vis absorption spectra) and the conductivity. Importantly, we show here that simple models cannot be used to predict quantum interference characteristics of nonalternant hydrocarbons. As an exemplary case, we show that azulene derivatives that are predicted to exhibit destructive interference based on widely accepted atom-counting models show a significant conductance at low biases. Although simple models to predict the low-bias conductance do not hold with all azulene derivatives, we demonstrate that the measured conductance trend for all molecules studied actually agrees with predictions based on the more complete GW calculations for model systems.
AB - We have designed and synthesized five azulene derivatives containing gold-binding groups at different points of connectivity within the azulene core to probe the effects of quantum interference through single-molecule conductance measurements. We compare conducting paths through the 5-membered ring, 7-membered ring, and across the long axis of azulene. We find that changing the points of connectivity in the azulene impacts the optical properties (as determined from UV-vis absorption spectra) and the conductivity. Importantly, we show here that simple models cannot be used to predict quantum interference characteristics of nonalternant hydrocarbons. As an exemplary case, we show that azulene derivatives that are predicted to exhibit destructive interference based on widely accepted atom-counting models show a significant conductance at low biases. Although simple models to predict the low-bias conductance do not hold with all azulene derivatives, we demonstrate that the measured conductance trend for all molecules studied actually agrees with predictions based on the more complete GW calculations for model systems.
U2 - 10.1021/nl5010702
DO - 10.1021/nl5010702
M3 - Journal article
C2 - 24745894
VL - 14
SP - 2941
EP - 2945
JO - Nano Letters
JF - Nano Letters
SN - 1530-6984
IS - 5
ER -
ID: 123033965