Nitrous oxide adsorption on the pristine （6,0） magnesium oxide nanotube was studied by using density functional theory calculations. We present the nature of the N2O interaction in selected sites of the nanotube. Ad...Nitrous oxide adsorption on the pristine （6,0） magnesium oxide nanotube was studied by using density functional theory calculations. We present the nature of the N2O interaction in selected sites of the nanotube. Adsorption energies corresponding to adsorption of the N2O on the nanotube were calculated to be in the range - 11.67 to -22.21 kJ mol- 1. Our results indicate that the N2O molecule has a weak physical adsorption on the pristine models due to weak Van der Waals interaction between the nanotubes and N2O molecule. The important results can be useful in production of the N2O sensors.展开更多
Interaction of O2 molecule and a zigzag aluminum nitride nanotube（AlNNT） was studied based on the density functional theory.The O2 molecule is adsorbed on the surface of AlNNT with the adsorption energies in the ran...Interaction of O2 molecule and a zigzag aluminum nitride nanotube（AlNNT） was studied based on the density functional theory.The O2 molecule is adsorbed on the surface of AlNNT with the adsorption energies in the range of 11.0 to 12.1 kJ/mol.Geometrical structure of the AlNNT remains intact in the presence of oxygen molecule while its electronic structure dramatically changes so that its HOMO（or SOMO）-LUMO gap is approximately reduced to half of its original value.It suggests that the AlNNT may be used as a gas sensor for the O2 detection.展开更多
文摘Nitrous oxide adsorption on the pristine （6,0） magnesium oxide nanotube was studied by using density functional theory calculations. We present the nature of the N2O interaction in selected sites of the nanotube. Adsorption energies corresponding to adsorption of the N2O on the nanotube were calculated to be in the range - 11.67 to -22.21 kJ mol- 1. Our results indicate that the N2O molecule has a weak physical adsorption on the pristine models due to weak Van der Waals interaction between the nanotubes and N2O molecule. The important results can be useful in production of the N2O sensors.
文摘Interaction of O2 molecule and a zigzag aluminum nitride nanotube（AlNNT） was studied based on the density functional theory.The O2 molecule is adsorbed on the surface of AlNNT with the adsorption energies in the range of 11.0 to 12.1 kJ/mol.Geometrical structure of the AlNNT remains intact in the presence of oxygen molecule while its electronic structure dramatically changes so that its HOMO（or SOMO）-LUMO gap is approximately reduced to half of its original value.It suggests that the AlNNT may be used as a gas sensor for the O2 detection.
