Charge-Transfer-Induced
Isomerization of DCNQI on
Cu(100)
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Abstract
This article reports on the temperature-controlled
irreversible
transition between the two isomeric forms of the strong electron acceptor
dicyano-<i>p</i>-quinonediimine (DCNQI) on the Cu(100) surface.
A combination of experiment (time-resolved, variable-temperature scanning
tunneling microscopy, STM) and theory (density functional theory,
DFT) shows that the isomerization barrier is lower than in the gas
phase or solution due to the fact that charge transfer from the substrate
modifies the bond configuration of the molecule, aromatizing the quinoid
ring of DCNQI and enabling a more free rotation of the cyano groups
with respect to the molecular axis