Modeling the Photochromism of S-Doped Sodalites Using DFT, TD-DFT, and SAC-CI Methods.
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DOI: 10.1021/acs.inorgchem.6b02323
Abstract: S-doped sodalite minerals of the Na8Al6Si6O24(Cl,S)2 formula, also known as hackmanites, are computationally investigated for the first time, in order to understand their photochromic properties. With combined periodic boundary conditions and embedded cluster-type approaches, this… read more here.
Keywords: dft; photochromism doped; sac; photochromism ... See more keywords