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Thesis

Structure and energetics of trivalent metal halides

Abstract:

Metal trihalide (MX3) systems represent a stern challenge in terms of constructing transferable potential models. Starting from a previously published set of potentials, 'extended' ionic models are developed which, at the outset, include only anion polarization. Deficiencies in these models, particularly for smaller (highly polarizing) cations, are shown to be significant. For example, crystal structures different to those observed experimentally are adopted. The potentials are ...

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Institution:
University of Oxford
Department:
Faculty of Physical Sciences
Role:
Author
Publication date:
1999
Type of award:
DPhil
Level of award:
Doctoral
Awarding institution:
University of Oxford
Barcode:
602817812
URN:
uuid:0fdaf43d-0414-491c-a3dc-04414b84a164
Local pid:
td:602817812
Language:
English
Subjects:

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