Voltage profile, structural prediction, and electronic calculations forMgxMo6S8

K. R. Kganyago, P. E. Ngoepe, C. R. A. Catlow
2003 Physical Review B (Condensed Matter)  
We perform a systematic computational investigation of the new Chevrel phase, Mg x Mo 6 S 8 for 0рxр2, a candidate for a high-energy density cathode in prototype rechargeable magnesium ͑Mg͒ battery systems. We conduct our study within the framework of both the local-density-functional theory and the generalized gradient approximation technique. Analysis of the calculated energetics for different magnesium positions and composition suggest a triclinic structure of Mg x Mo 6 S 8 (xϭ1 and 2͒. The
more » ... 8 (xϭ1 and 2͒. The results compare favorably with experimental data and suggest a charge transfer from Mg to the Mo 6 S 8 cluster, having a significant effect on the Mo-Mo bond length.
doi:10.1103/physrevb.67.104103 fatcat:tz7ixtuf7rcozjyqoimpewx7uu