Open AccessCharge-Transfer-Induced Isomerization of DCNQI on Cu(100)
Author(s) -
Christian Urban,
Yang Wang,
Jonathan Rodrı́guez-Fernández,
M. Ángeles Herranz,
Manuel Alcamı́,
Nazario Martı́n,
Fernando Martı́n,
José M. Gallego,
Roberto Otero,
Rodolfo Miranda
Publication year - 2014
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/jp508458y
Subject(s) - isomerization , chemistry , charge (physics) , quantum tunnelling , scanning tunneling microscope , density functional theory , ring (chemistry) , molecule , acceptor , substrate (aquarium) , chemical physics , electron transfer , phase (matter) , crystallography , computational chemistry , photochemistry , materials science , condensed matter physics , nanotechnology , catalysis , physics , organic chemistry , oceanography , quantum mechanics , geology
This article reports on the temperature-controlled irreversible transition between the two isomeric forms of the strong electron acceptor dicyano-pquinonediimine (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
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