Computational studies of FeS : bulk, surfaces and clusters
In this thesis we present the results of our simulation studies of iron sulphide minerals, with focus on bulk, surface and cluster chemistry. DFT+U calculations were employed to study the mineral greigite (Fe3S4), which has important implications in Origin of Life theories. Using a combination of DF...
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University College London (University of London)
2014
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| Online Access: | http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.626746 |