title: First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue.
abstract: Prussian Blue is a paradigmatic mixed valence material and a parent compound to a broad family of electronically, optically, and magnetically active materials. Its exact composition varies greatly depending on the preparation route, leading to large variations in its electronic properties. The influence of water molecules on the structural and electronic properties of Prussian Blue were studied using state-of-the-art first principles calculations. Water-filled cavities were found to have a profound influence on the band gap and density of states of this material while simultaneously leaving many of its properties largely unchanged. The resulting model of an almost independent superimposition of dehydrated material and hydrated sites is briefly discussed.
authors.affiliation: Department de Química Física and Institut de Química Teórica i Computational, (IQTCUB), Universitat de Barcelona, C/Martí i Franquès 1, 08028 Barcelona, Spain. jcwojdel@icmab.es
authors.forename: Jacek C
authors.initials: JC
authors.lastname: Wojdeł
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D004583:Electrons; D005295:Ferrocyanides / Q000737:chemistry*; D008958:Models, Molecular; D015394:Molecular Structure; D014867:Water / Q000737:chemistry*
chemical_list: D005295:Ferrocyanides; D014867:Water; C000170:ferric ferrocyanide