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001     1029019
005     20250204113913.0
024 7 _ |a 10.1088/1361-648X/ad46d6
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024 7 _ |a 10.34734/FZJ-2024-04937
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100 1 _ |a Müller, P. C.
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245 _ _ |a Chemical bonding in phase-change chalcogenides
260 _ _ |a Bristol
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520 _ _ |a lmost all phase-change memory materials (PCM) contain chalcogen atoms, and their chemical bonds have been denoted both as 'electron-deficient' [sometimes referred to as 'metavalent'] and 'electron-rich' ['hypervalent', multicentre]. The latter involve lone-pair electrons. We have performed calculations that can discriminate unambiguously between these two classes of bond and have shown that PCM have electron-rich, 3c–4e ('hypervalent') bonds. Plots of charge transferred between (ET) and shared with (ES) neighbouring atoms cannot on their own distinguish between 'metavalent' and 'hypervalent' bonds, both of which involve single-electron bonds. PCM do not exhibit 'metavalent' bonding and are not electron-deficient; the bonding is electron-rich of the 'hypervalent' or multicentre type.
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700 1 _ |a Elliott, S. R.
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700 1 _ |a Dronskowski, R.
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700 1 _ |a Jones, R. O.
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773 _ _ |a 10.1088/1361-648X/ad46d6
|g Vol. 36, no. 32, p. 325706 -
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910 1 _ |a Lehrstuhl für Festkörper- and Quantenchemie, Institut für Anorganische Chemie, RWTH Aachen University, D-52056 Aachen, Germany
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910 1 _ |a Physical and Theoretical Chemistry Laboratory, University of Oxford, Oxford OX1 3QZ, United Kingdom
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910 1 _ |a Lehrstuhl für Festkörper- and Quantenchemie, Institut für Anorganische Chemie, RWTH Aachen University, D-52056 Aachen, Germany
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