Accession Number:

ADA616875

Title:

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

Descriptive Note:

Final rept. 1 Apr 2013-30 Sep 2014

Corporate Author:

CENTRO DE INVESTIGACION EN MATERIALES AVANZADOS S C CHIH (MEXICO)

Personal Author(s):

• Perez-Peralta, Nancy
• Sanchez-Vazquez, Mario

Report Date:

2015-03-16

Pagination or Media Count:

17.0

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 B3LYPdef2-TZVPP method. Our results confirm that incorporating germanium atoms to silicon clusters improves and prevents fragmentation.

Descriptors:

• *ANODES
• *LITHIUM BATTERIES
• *NANOSTRUCTURES
• ATOMS
• CATIONS
• CLUSTERING
• FRAGMENTATION
• GERMANIUM
• LITHIUM
• POTENTIAL ENERGY
• SILICON

Subject Categories:

• Electrical and Electronic Equipment
• Electrochemical Energy Storage
• Mechanics

Distribution Statement:

APPROVED FOR PUBLIC RELEASE