This work revisits hydrogen insertion in the wurtzite beryllium oxide order to fill gap scientific knowledge regarding diffusion coefficients of different chemical states (neutral, charged, or molecular). Both first-principle and macroscopic models were used this end. In former, two exchange-correlation functionals (PBE SCAN) compute properties interest accuracy was then discussed. Regarding be...

Abstract: Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward (C5H5N) molecule by using density functional theory (DFT) calculations at the B3LYP/6-31(d) level, and it was found that the adsorption energy (Ead) of pyridine on the pristine nanotubes is   a bout -73.29kcal/mol. But when nanotubes has been doped with S and P atomes , t...

Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C6H5 NH2) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P a...