Abstract
We report first-principles calculations of cluster silica with and without interstitial Bi0 atom. The size and radial distance of “Si-O-Si” rings are considered to study the equilibrium position of interstitial Bi0 atom in Bi-doped silica optical fiber. Our results reveal that the interstitial Bi0 atom is most likely to stay around ~ 2 Å from the center of 6-membered rings. By comparing the transition energy levels with Bi0 atomic spectral data, we find that the transition 2D3/2(1) → 4S3/2 of interstitial Bi0 atom leads to the NIR emission estimated as ~ 1265 nm in Bi-doped silica optical fiber. Our methods will be effective to confirm bismuth-active centers for different valence states of Bi atom.
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