Thermal Transition from a Disordered, 2D Network to a Regular, 1D, Fe(II)–DCNQI Coordination Network

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• 作者：Jonathan Rodríguez-Fernández ; Yang Wang ; Manuel Alcamí ; Fernando Martín ; Roberto Otero ; José M. Gallego ; Rodolfo Miranda
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：August 4, 2016
• 年：2016
• 卷：120
• 期：30
• 页码：16712-16721
• 全文大小：856K
• 年卷期：0
• ISSN：1932-7455

文摘

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.