DFT Study of the Stability and Electronic Properties of Ni-Doped Defected (6,0) and (8,0) Single-Walled Carbon Nanotubes.

The interaction of Ni with (6,0) and (8,0) zigzag carbon nanotube exterior surfaces containing two vacancies was studied using density functional theory (DFT). A two-vacancy defect was analysed in order to anchor Ni, and the pristine nanotube was also considered as a reference for each chirality. The adsorbed Ni stability and the nanotube's geometry and electronic structure were analysed before and after the adsorption.

Experimental and DFT Studies of Hybrid Silver/Cdots Nanoparticles.

In this work, the combination of experimental and theoretical results was employed to confirm an interaction between Cdots and AgNPs in the silver/Cdots hybrid nanoparticles. The experimental data obtained by UV-vis, IR, ζ potential, and TGA techniques were correlated and interpreted by calculations obtained by DFT. In particular, an interaction between the -COO functional group of the Cdots with AgNPs was revealed.