Computational Approach To Reveal the Structural Stability and Electronic Properties of Lithiated M/CNT (M = Si, Ge) Nanocomposites as Anodes for Lithium-Ion Batteries.

ABSTRACT: This work is motivated to explore the structural stability and electronic and electrochemical properties of nanocomposites of M₄Li _n (M = Si and Ge)-carbon nanotube (CNT) by employing first-principles density functional theory calculations. By analyzing the structural stability of various M₄Li _n (n = 0-10) clusters, it is revealed that a tetrahedron-shaped M₄Li₄ Zintl cluster is found to be highly stable. Our study on the interaction between the lithiated clusters and CNT illustrates that the charge transfer from the former to latter plays a pivotal role in stabilizing these nanocomposites. The structural stability of those nanocomposites arises as a consequence of bonding between lithiated clusters and

SUBMITTER: Bijoy TK 

PROVIDER: S-EPMC6648306 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature