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Published in 2022 at "Molecules"
DOI: 10.3390/molecules27217544
Abstract: MC-SCF wavefunctions for three endohedral Mn/Si clusters, Mn2Si10, Mn2Si12, and [Mn2Si13]+, show evidence for strong static correlation, both in the Mn-Si bonds (‘in–out correlation’) and between the two Mn centers (‘up–down correlation’). We use both…
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Keywords:
dimers encapsulated;
mn2 dimers;
encapsulated silicon;
cages complex ... See more keywords