Journal
JOURNAL OF MOLECULAR MODELING
Volume 15, Issue 6, Pages 567-572Publisher
SPRINGER
DOI: 10.1007/s00894-008-0425-6
Keywords
Band structure; DFT plus U; Hydration; Prussian Blue
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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.
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