Ali Ahmadi Peyghan

We studied the adsorption of atomic and molecular hydrogen on an Mg12 O12 nanotube with a different coverage by means of density functional calculations. We found that (1) an H atom prefers to be adsorbed on the top of an O atom of the tube surface r

The potential application of the intrinsic and extrinsic (8,0) zigzag single-walled C₃N nansheets as chemical sensor for CO molecules has been investigated using density functional theory calculations. The calculation shows that the pristine sheet is a semiconductor with a HOMO-LUMO gap (E_g) of about 2.19 eV. The pristine and B-doped sheets can weakly adsorb a CO molecule with the adsorption energies of -4.8 and −4.6 kcal mol^-1, and their electronic properties are not sensitive to this molecule. By replacing a C atom with an Al atom, localized impurity states are induced under the conduction level of the sheet. The binding interaction between the CO molecule and the Al-doped sheet becomes much stronger (E_ad = −17.8 kcal mol^-1). After the adsorption of CO on the Al-dope sheet, the E_g of the sheet is significantly decreased from 1.07 to 0.73 eV. This leads to a sizable increase in the resistance of the tube. Thus, the Al-doped sheet can show the presence of CO molecules by an electronic signal because of the change in its resistance and conductivity.