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- W2036490450 abstract "The structural and cohesive properties of more than thirty transition-metal sulphides of various stoichiometries and crystal structures have been investigated using density functional theory, with the aim of establishing a correlation between the strength of the metal - sulphur bond and the catalytic activities of these materials. It is shown that the local density approximation has a tendency to overestimate the strength of the bonding. The overbinding manifests itself in the prediction of too small atomic volumes and too large cohesive energies. Non-local corrections to the local exchange - correlation functional in the form of a generalized-gradient approximation correct the overbinding (albeit with a certain tendency to overcorrect, especially for the sulphides of the heavy transition metals) and result in accurate structural prediction and cohesive energies. A correlation between the sulphur - metal bond strength and the catalytic activities is established." @default.
- W2036490450 created "2016-06-24" @default.
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- W2036490450 date "1997-12-15" @default.
- W2036490450 modified "2023-10-18" @default.
- W2036490450 title "<i>Ab initio</i>density functional studies of transition-metal sulphides: I. Crystal structure and cohesive properties" @default.
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- W2036490450 doi "https://doi.org/10.1088/0953-8984/9/50/013" @default.
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