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Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c00615
Abstract: In this work, we designed a simulation protocol to investigate the spectroscopic properties of point defects in sodalite minerals, Na8Si6Al6O24Cl2, using time-dependent density functional theory. T...
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Keywords:
defects sodalites;
modeling localized;
spectroscopic;
spectroscopic modeling ... See more keywords