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Please use this identifier to cite or link to this item: http://hdl.handle.net/10204/2115

Title: Voltage profile, structural prediction, and electronic calculations for MgxMo6S8
Authors: Kganyago, KR
Ngoepe, PE
Catlow, CRA
Keywords: Chevrel phase structures
Magnesium battery systems
Cathode materials
Structural modelling
Physical sciences
Issue Date: 1-Mar-2003
Publisher: American Physical Society
Citation: Kganyago, KR, Ngoepe, PE and Catlow CRA. Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. Physical Review B, vol. 67(10)
Abstract: A systematic computational investigation of the new Chevrel phase, MgxMo6S8 for 0<=x<=2, a candidate for a high-energy density cathode in prototype rechargeable magnesium (Mg) battery systems is performed. A study within the framework of both the local-density-functional theory and the generalized gradient approximation technique is conducted. Analysis of the calculated energetics for different magnesium positions and composition suggest a triclinic structure of MgxMo6S8 (x = 1 and 2). The results compare favourably with experimental data and suggest a charge transfer from Mg to the Mo6S8 cluster, having a significant effect on the Mo-Mo bond length.
URI: http://hdl.handle.net/10204/2115
http://hdl.handle.net/10204/2115
ISSN: 1098-0121
Appears in Collections:General science, engineering & technology

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