We study the adsorption and diffusion of Li atoms on the surface of planar graphenes by means of density functional theory. When the dimensionality of graphene is reduced to a quasi-one-dimension, armchair and zigzag edges appear. We show that the presence of these edges affects not only the reactivity of the carbon material toward the adsorption of Li adatoms but also their diffusion properties. These properties strongly depend on the specific morphology of the edges. Our results indicate that Li adatoms will diffuse toward the edges while Li diffusion channels appear along the ribbon axis. For most of the diffusion paths studied here, energy barriers are lower than those in graphene. This effect is significantly more pronounced toward the edges, where energy barriers can be up to 0.15 eV smaller than those in in graphene, producing an increase of up to 2 orders of magnitude in the diffusion coefficient at room temperature. Our results indicate that electrodes fabricated with these materials should increase the power of Li-ion batteries.

We have studied the adsorption of Li atoms at the hollow sites of graphene nanoribbons (zigzag and armchair), graphene, and fullerenes by means of density functional theory calculations including local and semilocal functionals. The binding energy of a Li atom on armchair nanoribbons (of about 1.70 eV for LSDA and 1.20 eV for PBE) is comparable to the corresponding value in graphene (1.55 and 1.04 eV for LSDA and PBE, respectively). Notably, the interaction between Li and zigzag nanoribbons is much stronger. The binding energy of Li at the edges of zigzag nanoribbons is about 50% stronger than in graphene for the functionals studied here. While the charge transfer between the Li adatom and the zigzag nanoribbon significantly affects the magnetic properties of the latter providing an additional interaction mechanism that is not present in two-dimensional graphene or armchair nanoribbons, we find that the morphology of the edges, rather than magnetism, is responsible for the enhanced Li-nanoribbon interaction.

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This paper reports the use of polyhedral oligomeric silsesquioxane (POSS)-based copolymers to stabilize the core/shell interface for the facile fabrication of electrospun core/shell fibers. For the poly[(propylmethacryl-heptaisobutyl-polyhedral oligomeric silsesquioxane)-co-(methyl methacrylate)] (POSS-MMA)/poly(ε-caprolactone) (PCL) system, the bicontinuity of hybrid core/shell fibers can be tuned by controlling the phase separation of POSS-MMA/PCL in electrospinning solutions and therefore the size of PCL-in-POSS-MMA emulsion droplets. Our results demonstrate the enhanced encapsulation capacity of POSS-MMA copolymers as shell materials. Taking advantage of the rapid advancement of POSS-based copolymer synthesis, this study can potentially be generalized to guide the fabrication of various other POSS-based core/shell nano-/microstructures by using single-nozzle electrospinning or coaxial electrospinning.