2024-03-29T05:54:42Zhttp://digital.csic.es/dspace-oai/requestoai:digital.csic.es:10261/1863562020-12-11T09:13:56Zcom_10261_89com_10261_3col_10261_342
Rodríguez-Fernández, Jonathan
Wang, Yang
Alcamí, Manuel
Martín, Fernando
Otero, Roberto
Gallego, José M.
Miranda, Rodolfo
2019-07-18T10:44:21Z
2019-07-18T10:44:21Z
2016-08-04
Journal of Physical Chemistry C 120(30): 16712-16721 (2016)
http://hdl.handle.net/10261/186356
10.1021/acs.jpcc.6b04288
http://dx.doi.org/10.13039/501100004837
http://dx.doi.org/10.13039/100012818
http://dx.doi.org/10.13039/501100000921
http://dx.doi.org/10.13039/501100003329
We 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.
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Thermal transition from a disordered, 2D network to a regular, 1D, Fe(II)-DCNQI coordination network
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