Optimized hydrogen positions for aluminium and iron containing hydroxide minerals |
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Authors: | Alexander Chroneos Nicholas J Ashley Kaajal H Desai John F Maguire R W Grimes |
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Affiliation: | (1) Department of Materials, Imperial College, London, SW7 2BP, UK;(2) Institute of Microelectronics, NCSR Demokritos, Aghia Paraskevi, 15310, Greece;(3) AFRL/MLMR, Air Force Research Laboratory, Wright Patterson AFB, OH 45433, USA |
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Abstract: | The structures of a number of hydroxide and oxyhydroxide minerals have previously been reported without the hydrogen positions
explicitly defined. Here we use two atomic scale computer simulation techniques, one based on classical ionic potentials,
the other on density functional theory (DFT), to predict these positions. The aim is not only to provide data that can be
used as the basis for future experimental structure optimizations but also model parameters that can be used to predict complex
hydroxide structures. The efficacy of the approach is demonstrated through the comparison of predicted and experimental data
for minerals whose hydrogen positions are known. |
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