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Electronic and Optical Properties of Small Metal Fluoride Clusters

[Image: see text] We report a systematic investigation on the electronic and optical properties of the smallest stable clusters of alkaline-earth metal fluorides, namely, MgF(2), CaF(2), SrF(2), and BaF(2). For these clusters, we perform density functional theory (DFT) and time-dependent DFT (TDDFT)...

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Detalles Bibliográficos
Autores principales:	Cappellini, Giancarlo, Bosin, Andrea, Serra, Giovanni, Furthmüller, Jürgen, Bechstedt, Friedhelm, Botti, Silvana
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2020
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7288709/ https://www.ncbi.nlm.nih.gov/pubmed/32548513 http://dx.doi.org/10.1021/acsomega.0c01317

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