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• W2766508558 abstract "We investigate 29Si nuclear magnetic resonance (NMR) chemical shifts δiso of soda-silica and hafnia-soda-silica glass models by structural modeling and the gauge-invariant projector augmented wave (GIPAW) method within density functional theory (DFT). Models of soda-silica glasses with molar ratios Na2O:SiO2 of 1:2 and 1:3 and hafnia content of 0–10 mol % are generated via a melt-quench procedure and ab initio molecular dynamic simulations. By correlating computed chemical shifts with structural data we establish angular correlation functions for Q2, Q3, and Q4 units in soda-silica glasses. Addition of hafnia to soda-silica glasses results in 6-coordinated Hf surrounded by bridging O under avoidance of direct linkages between Hf-centered octahedra. Hf impacts the structural information that can be gathered from 29Si NMR analysis profoundly: each Hf in second coordination to Si shifts the angular correlation function for Si–O–X (X = Si, Hf) angles by 3–5 ppm. Hence, NMR signals of Q2 and Q3 units may overl..." @default.
• W2766508558 created "2017-11-10" @default.
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• W2766508558 date "2017-10-23" @default.
• W2766508558 modified "2023-09-26" @default.
• W2766508558 title "Impact of Transition Metal Cations on the 29Si NMR Signal in Metal Oxide Glasses: A DFT Case Study of Hafnia Silica Glass" @default.
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• W2766508558 doi "https://doi.org/10.1021/acs.jpcc.7b06094" @default.
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