Kganyago, KRNgoepe, PECatlow, CRA2007-01-202007-06-072007-01-202007-06-072003-03Kganyago, KR, Ngoepe, PE and Catlow, CRA. 2003. Ab initio calculation of the voltage profile for LiC6. Solid State Ionics, vol. 159, 2 January, pp 21-230167-2738http://hdl.handle.net/10204/1429http://hdl.handle.net/10204/1429Energetics of the anode system LiC6 compared to metallic lithium is calculated within the framework of local-density functional theory (LDA-DFT) techniques. Our results suggest that the energy of anode intercalation results in a small change to the cell voltage.85378 bytesapplication/pdfenCopyright: 2005 Elsevier Science BVAb initio calculationsDensity functional theoryAnode intercalationsLiC6LDA-DFTPhysicsChemistryLi battery systemArticleKganyago, K., Ngoepe, P., & Catlow, C. (2003). Ab initio calculation of the voltage profile for LiC6. http://hdl.handle.net/10204/1429Kganyago, KR, PE Ngoepe, and CRA Catlow "Ab initio calculation of the voltage profile for LiC6." (2003) http://hdl.handle.net/10204/1429Kganyago K, Ngoepe P, Catlow C. Ab initio calculation of the voltage profile for LiC6. 2003; http://hdl.handle.net/10204/1429.TY - Article AU - Kganyago, KR AU - Ngoepe, PE AU - Catlow, CRA AB - Energetics of the anode system LiC6 compared to metallic lithium is calculated within the framework of local-density functional theory (LDA-DFT) techniques. Our results suggest that the energy of anode intercalation results in a small change to the cell voltage. DA - 2003-03 DB - ResearchSpace DP - CSIR KW - Ab initio calculations KW - Density functional theory KW - Anode intercalations KW - LiC6 KW - LDA-DFT KW - Physics KW - Chemistry KW - Li battery system LK - https://researchspace.csir.co.za PY - 2003 SM - 0167-2738 T1 - Ab initio calculation of the voltage profile for LiC6 TI - Ab initio calculation of the voltage profile for LiC6 UR - http://hdl.handle.net/10204/1429 ER -