First-principles study of Li-intercalated carbon nanotube ropes

We studied Li intercalated carbon nanotube ropes by using first principles methods. Our results show charge transfer between Li and C and small structural deformation of nanotube due to intercalation. Both inside of nanotube and the interstitial…

We have performed first principles calculations of Li and Li + adsorbed on the sidewall of carbon nanotubes. Density functional theory based on the B3LYP functional and all-electron basis set centered on atoms was employed.

We have performed first principles calculations of Li and Li+ adsorbed on the sidewall of carbon nanotubes. Density functional theory based on the B3LYP functional and all-electron basis set centered on atoms was employed. Carbon nanotubes were…

In the framework of the density functional theory, we study the energetics and geometry of three-dimensional solids made of single-shell carbon nanotubes. Amongst the investigated forms, a hexagonal packing with an interdistance of 3.14 Å between…

The lithium (Li) adsorption mechanism on the metallic (5,5) single wall carbon nanotube (SWCNT)-fullerene (C(60)) hybrid material system is investigated using first-principles method. It is found that the Li adsorption energy (-2.649 eV) on the…

First principles computations have been used to study Li mobility in the orthorhombic Li2NiO2 structure with the Immm space group (I-Li2NiO2). Understanding Li mobility in I-Li2NiO2 structure other than the conventional layered structure helps…

The diffusion mechanism of Li ions in the olivine LiFePO4 is investigated from first-principles calculations. The energy barriers for possible spatial hopping pathways are calculated with the adiabatic trajectory method. The calculations show that…

The electronic structure of contact between Ti surface and a semiconducting carbon nanotube is investigated by using first-principles method. The nanotube placed on the Ti surface exhibits obvious cross section distortion and strong chemical bonds…

Density functional electronic structure calculations for orthorhombic LiMnO2 have been carried out applying spin polarized generalized gradient approximation. Structural stability during the initial deintercalation process of Li ions is analyzed by…

Based on first-principles calculations, we investigate the structure and electronic properties of a carbon atomic chain in finite length inserted into half of a single walled carbon nanotube (SWCNT), which we called half chainSWCNT or more generally…