Accession Number:

AD1013217

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:

Technical Report,01 Apr 2013,30 Sep 2014

Corporate Author:

CENTRO DE INVESTIGACION EN MATERIALES AVANZADOS, S.C. CHIHUAHUA Mexico

Personal Author(s):

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

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 re-optimization all structures with the B3LYPdef2- TZVPP method. Our results confirm that incorporating germanium atoms to silicon clusters improves and prevents fragmentation.

Descriptors:

• nanostructures
• LITHIUM BATTERIES
• BATTERY CHARGERS
• CATIONS
• ELECTRICAL RESISTANCE
• anodes
• silicon
• electrochemistry
• germanium
• energy storage
• POTENTIAL ENERGY
• life cycle management

Subject Categories:

Distribution Statement:

APPROVED FOR PUBLIC RELEASE