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An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
Using density functional theory (DFT), we have investigated the mobility and insertion potential of Li on single-walled TiS2 nanotubes as a function of radius. To explore large radii, the nanotube surface is modeled as a curved surface. For small tubes, for which DFT calculations are practical on the complete tube, we find that strain energies, voltages, and activation barriers calculated with the curved surface method are nearly the same as those calculated with a full nanotube. Our results show that, for the range of nanotube radii that are seen experimentally (approximately 50−250 Å), Li diffusion on the nanotube surface is very fast and similar to diffusion on a flat surface. In general, the activation barrier for Li diffusion is 200 meV smaller on the surface than in the bulk, which could result in an improved mobility of Li by a factor of 3000 at room temperature. The effect of tube radius on the Li insertion voltage and migration energy can be explained by the electrostatic repulsion between Li and Ti and by the relaxation of the S atoms.
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.