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Voltage profile, structural prediction, and electronic calculations for MgxMo6S8

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dc.contributor.author Kganyago, KR en_US
dc.contributor.author Ngoepe, PE en_US
dc.contributor.author Catlow, CRA en_US
dc.date.accessioned 2007-03-27T13:39:04Z en_US
dc.date.accessioned 2007-06-07T10:10:05Z
dc.date.available 2007-03-27T13:39:04Z en_US
dc.date.available 2007-06-07T10:10:05Z
dc.date.copyright en_US
dc.date.issued 2003-03-01 en_US
dc.identifier.citation Kganyago, KR, Ngoepe, PE and Catlow CRA. Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. Physical Review B, vol. 67(10) en_US
dc.identifier.issn 1098-0121 en_US
dc.identifier.uri http://hdl.handle.net/10204/2115 en_US
dc.identifier.uri http://hdl.handle.net/10204/2115
dc.description.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. en_US
dc.format.extent 929548 bytes en_US
dc.format.mimetype application/pdf en_US
dc.language.iso en en_US
dc.publisher American Physical Society en_US
dc.rights Copyright: 2003 American Physical Society en_US
dc.source en_US
dc.subject Chevrel phase structures en_US
dc.subject Magnesium battery systems en_US
dc.subject Cathode materials en_US
dc.subject Structural modelling en_US
dc.subject Physical sciences en_US
dc.title Voltage profile, structural prediction, and electronic calculations for MgxMo6S8 en_US
dc.type Article en_US
dc.identifier.apacitation Kganyago, K., Ngoepe, P., & Catlow, C. (2003). Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. http://hdl.handle.net/10204/2115 en_ZA
dc.identifier.chicagocitation Kganyago, KR, PE Ngoepe, and CRA Catlow "Voltage profile, structural prediction, and electronic calculations for MgxMo6S8." (2003) http://hdl.handle.net/10204/2115 en_ZA
dc.identifier.vancouvercitation Kganyago K, Ngoepe P, Catlow C. Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. 2003; http://hdl.handle.net/10204/2115. en_ZA
dc.identifier.ris TY - Article AU - Kganyago, KR AU - Ngoepe, PE AU - Catlow, CRA AB - 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. DA - 2003-03-01 DB - ResearchSpace DP - CSIR KW - Chevrel phase structures KW - Magnesium battery systems KW - Cathode materials KW - Structural modelling KW - Physical sciences LK - https://researchspace.csir.co.za PY - 2003 SM - 1098-0121 T1 - Voltage profile, structural prediction, and electronic calculations for MgxMo6S8 TI - Voltage profile, structural prediction, and electronic calculations for MgxMo6S8 UR - http://hdl.handle.net/10204/2115 ER - en_ZA


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