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Theoretical Study of Si(x) Ge(y)Li(z) (x=4-10, y=1-10, z=0-10) Clusters for Designing of Novel Nanostructured Materials to be Utilized as Anodes for Lithium-Ion Batteries
Final rept. 1 Apr 2013-30 Sep 2014
CENTRO DE INVESTIGACION EN MATERIALES AVANZADOS S C CHIH (MEXICO)
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In order to find out if silicon nanostructured materials resist lithium cations insertion and extraction under the presence of germanium atoms, we have explored theoretically the potential energy surface of Si6Ge-, Si6GeLi5-, Si6GeLi7-, Si6GeLi10-, Si6Ge2-, Si6Ge2Li5-, and Si10Ge10Li10- clusters. This study was performed using the Kick Coalescence method coupled to Gaussian 09 program, and reoptimization all structures with the B3LYPdef2-TZVPP method. Our results confirm that incorporating germanium atoms to silicon clusters improves and prevents fragmentation.
APPROVED FOR PUBLIC RELEASE