Charged lithium adsorption on pristine and defective silicene: a theoretical study.

We investigated by first principle calculations the adsorption of Li(= -1, 0 or +1) on a silicene single layer. Pristine and three different defective silicene configurations with and without Li doping were studied: single vacancy (SV), double vacancy (DV) and Stone-Wales (STW). Structural studies and the adsorption energies of various sites were obtained and compared in order to understand the stability of the Li on the surface.

Mechanical properties and electronic structure of edge-doped graphene nanoribbons with F, O, and Cl atoms.

In this study, we present the structural, electronic, and mechanical properties of edge-doped zigzag graphene nanoribbons (ZGNRs) doped with fluorine, oxygen, and chlorine atoms. To the best of our knowledge, to date, no experimental results concerning the mechanical properties of graphene-derived nanoribbons have been reported in the literature. Simulations indicate that Cl- and F-doped ZGNRs present an equivalent 2-dimensional Young's modulus E, which seems to be higher than those of graphene and H-doped ZGNRs.