Interatomic Potentials for Simulating MnO2 Polymorphs

Interatomic Potentials for Simulating MnO2 Polymorphs

Interatomic potentials for manganese dioxide have been derived via fitting to the structures of the chain MnO2 polymorphs, pyrolucite and ramsdellite. The quality of the potentials was assessed by using them to simulate the structure of spinel-based l-MnO2, which was not part of the fitting set. Lat...

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Bibliographic Details
Main Authors: Fleming, Sean, Rohl, Andrew, Morton, Jonathon, Ward, C.
Format: Journal Article
Published: Taylor & Francis Ltd 2005
Subjects:
Electrolytic manganese dioxide (EMD)
Molecular modelling
Interatomic Potentials
Polymorphs
Online Access:http://hdl.handle.net/20.500.11937/16354

Internet

http://hdl.handle.net/20.500.11937/16354

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