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Thermal transition from a disordered, 2D network to a regular, 1D, Fe(II)-DCNQI coordination network

AuthorsRodríguez-Fernández, Jonathan; Wang, Yang; Alcamí, Manuel; Martín, Fernando; Otero, Roberto; Gallego, José M. ; Miranda, Rodolfo
Issue Date4-Aug-2016
PublisherAmerican Chemical Society
CitationJournal of Physical Chemistry C 120(30): 16712-16721 (2016)
AbstractWe report the formation of an Fe-DCNQI (DCNQI = dicyano-p-quinodiimine) coordination network on the Ag(111) surface, where the Fe atoms are 4-fold coordinated in a square-planar geometry with the N atoms of the cyano groups. Depending on the formation temperature, the coordination network can be a two-dimensional arrangement of Fe atoms in a hexagonal lattice joined by DCNQI molecules in an apparent random way, or a set of 1D chains bound together by hydrogen bonds, but with the Fe atoms maintaining the same hexagonal lattice. The electronic structure of this network is studied by a combination of photoemission spectroscopy and theoretical calculations based on the density functional theory. In particular, we show that the oxidation state of the Fe atoms in this 1D arrangement is +2, which has been compared with the atomic charges values obtained from first-principles calculations.
Publisher version (URL)https://doi.org/10.1021/acs.jpcc.6b04288
Identifiersdoi: 10.1021/acs.jpcc.6b04288
e-issn: 1932-7455
issn: 1932-7447
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