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This content will become publicly available on May 10, 2023

Title: M x La 1–x SiO 2–y N z ( M = Ca/Sr/Ba): Elucidating and Tuning the Structure and Eu 2+ Local Environments to Develop Full-Visible Spectrum Phosphors
Authors:
; ; ; ; ; ;
Award ID(s):
1911372
Publication Date:
NSF-PAR ID:
10333105
Journal Name:
Chemistry of Materials
Volume:
34
Issue:
9
Page Range or eLocation-ID:
4039 to 4049
ISSN:
0897-4756
Sponsoring Org:
National Science Foundation
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  1. The possibility that MX 3 − anions can interact with one another is assessed via ab initio calculations in gas phase as well as in aqueous and ethanol solution. A pair of such anions can engage in two different dimer types. In the bridged configuration, two X atoms engage with two M atoms in a rhomboid structure with four equal M–X bond lengths. The two monomers retain their identity in the stacked geometry which contains a pair of noncovalent M⋯X interactions. The relative stabilities of these two structures depend on the nature of the central M atom, the halogen substituent, and the presence of solvent. The interaction and binding energies are fairly small, generally no more than 10 kcal mol −1 . The large electrostatic repulsion is balanced by a strong attractive polarization energy.