A Density-Functional Study of Adsorption of H, and CO, on Li-Doped Single-Walled (8,0) Boron Nitride Nanotubes Containing Stone-Wales (SW) Defect

In the present work, adsorption of H, CO on SW-defective Li-doped boron nitridenanotubes (BNNTs) was investigated utilizing density-functional theory (DFT). Notwithstandingremarkable structural resemblance to carbon nanotubes (CNTs), BNNTs have been the subject ofa wide array of groundbreaking studies owing to their idiosyncratic properties. Unlike metallic orsemiconducting CNTs, BNNTs are electrically insulating which is stemmed from their roughlyconstant band gap of ~5.5eV and that the gap bears practically no relation to the tube chirality,morphology, diameters, and number of walls. In addition, by comparison with CNTs, BNNTsdemonstrate astonishing chemical and thermal stability [1-4].we performed a theoretical study on the adsorption of Li atom on the pristine and SWdefectiveBNNTs by using density-functional theory. Based on the results of binding energy,charge transfer and band gap, it was found that Li interaction with SW-defective BNNTs issignificantly stronger than pristine one.

Keywords:

Interaction , Adsorption , Boron Nitride Nanotube (BNNT) , Stone-Wales (SW) Defect , Density of State (DOS)