Kganyago, KRNgoepe, PECatlow, CRA2007-03-272007-06-072007-03-272007-06-072003-03-01Kganyago, KR, Ngoepe, PE and Catlow CRA. Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. Physical Review B, vol. 67(10)1098-0121http://hdl.handle.net/10204/2115http://hdl.handle.net/10204/2115A 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.929548 bytesapplication/pdfenCopyright: 2003 American Physical SocietyChevrel phase structuresMagnesium battery systemsCathode materialsStructural modellingPhysical sciencesArticleKganyago, K., Ngoepe, P., & Catlow, C. (2003). Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. http://hdl.handle.net/10204/2115Kganyago, KR, PE Ngoepe, and CRA Catlow "Voltage profile, structural prediction, and electronic calculations for MgxMo6S8." (2003) http://hdl.handle.net/10204/2115Kganyago K, Ngoepe P, Catlow C. Voltage profile, structural prediction, and electronic calculations for MgxMo6S8. 2003; http://hdl.handle.net/10204/2115.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 -