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<p>We have probed the local atomic structure of the interfacial structure between
the CdSe quantum dots (QDs) and sodium silicate glass matrix. Using ab initio
molecular dynamics simulations, we determined the structural properties and bond
length, in excellent agreement with previous experimental observations. Based on
analysis of radial distribution functions, coordination environment and ring structures,
we demonstrate that huge structure reconstruction occurs at the interface between the
CdSe QDs and the glass matrix. The incorporation of the CdSe QDs disrupts the Na-O
bonds, while stronger SiO4 tetrahedra are reformed. The existence of the glass matrix
breaks the stable 4-member (4MR) and 6-member (6MR) of Cd-Se rings, and we
observe a disassociated Cd atom dissolved in the glass matrix. Besides, the formation
of Se-Na and Cd-O linkages is observed at the CdSe QDs/glass interface. These results
significantly extend our understanding of the interfacial structure of the CdSe QDs
doped glasses, and provide physical and chemical insight into the possible defect
structure origin of CdSe QDs, of interest to the fabrication of the highly luminescent
CdSe QDs doped glasses.
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