A computational study at the level density functional theory (DFT) was carried out to investigate the influences of Si and C-doping on the N and Al quadrupole coupling constant in the (10, 0) zigzag single – walled Aluminum-Nitride nanotube (AlNNT). To this aim, a 1.16nm, length of AlNNT consisting of 40 Al atoms and 40 N atoms were selected where the end atoms are capped by hydrogen atom. To f...

DFT calculations were used to investigate adsorptionof  F-, Cl-, Li+ and Na+ ions on the exterior surface of Mg12O12 nanocage in the gas phase and water media. The most favorite position for adsorption of the studied anions and cations are atop of Mg and O atoms of Mg12O12, respectively. The strongest intera...

dft calculations were used to investigate adsorptionof  f-, cl-, li+ and na+ ions on the exterior surface of mg12o12 nanocage in the gas phase and water media. the most favorite position for adsorption of the studied anions and cations are atop of mg and o atoms of mg12o12, respectively. the strongest interaction is obtained when fluoride is located atop of mg atom with the adsorption energy of...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...