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
Abstract
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 B3LYP/def2-TZVPP method. Our results confirm that incorporating germanium atoms to silicon clusters improves and prevents fragmentation.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 16, 2015
- Accession Number
- ADA616875
Entities
People
- Mario Sanchez-vazquez
- Nancy Perez-peralta