Computer Simulation of Few-Layer Graphene Intercalated by Lithium for Power Sources

Abstract

Results of computational study of few-layer graphene (FLG) nanostructures as storing cells for Li are presented. Results of modeling revealed some features of these systems, which can cause dimensional instabilities and shortening of the life time of Li-based power sources. Some peculiarities of lithium diffusion motion in structural defect zones and near the edges of few-layer graphene planes have been studied. Simulations and density functional theory calculations performed allow of predicting that dimensional stability and stiffness of FLG can be in significant measure improved by the structural bridge-like radiation defects.

Fundamental properties of alkali-intercalated bilayer graphene nanoribbons

“…It is worth mentioning that few-layer GNRs sharply contrast with monolayer systems in essential features, mainly owing to the various stacking configurations and interlayer/intralayer spin distributions. 32,33 The calculated results show that stacking configurations, especially AA and AB ones, have significant effects on electronic properties. 33–35 However, there is a lack of studies regarding electronic properties, magnetic configurations, and geometric structures of O-passivated layered GNRs as compared to those of the H-GNRs.…”