Matches in SemOpenAlex for { <https://semopenalex.org/work/W2071664075> ?p ?o ?g. }
- W2071664075 abstract "We have studied the structure and spectroscopic properties of the paramagnetic nonbridging oxygen hole center and of the ${E}_{ensuremath{gamma}}^{ensuremath{'}}$ center at the hydroxylated silica surfaces using density functional theory and an embedded-cluster model. To investigate the influence of the local environment on the defect properties, three crystalline polymorphs of ${mathrm{SiO}}_{2}$ were considered: the edingtonite(100), $ensuremath{beta}$-cristobalite(111), and $ensuremath{alpha}$-quartz(0001) surfaces. The calculations reproduce the essential properties of the centers: the $g$ tensor and the optical transitions between well localized defects states are in excellent agreement with the experimental data for the silica surface. The hyperfine coupling constants agree well with the experimental findings. The overall absorption spectra are in qualitative agreement with the experiment. We discuss the advantages and limitations of our approach in describing the properties of hydroxylated amorphous silica surface." @default.
- W2071664075 created "2016-06-24" @default.
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- W2071664075 date "2007-01-16" @default.
- W2071664075 modified "2023-09-26" @default.
- W2071664075 title "Optical and EPR properties of point defects at a crystalline silica surface:<i>Ab initio</i>embedded-cluster calculations" @default.
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- W2071664075 doi "https://doi.org/10.1103/physrevb.75.024109" @default.
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