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A Computational Study On The Interaction Between O$_{2}$ And Pristine And Ge-Doped Aluminum Phosphide Nanotubes, Mahdi Rezaei Sameti, Alireza Kazemi
A Computational Study On The Interaction Between O$_{2}$ And Pristine And Ge-Doped Aluminum Phosphide Nanotubes, Mahdi Rezaei Sameti, Alireza Kazemi
Turkish Journal of Physics
In this research the interaction between oxygen molecules and the outside and inside surfaces of pristine and Ge-doped (4,4) armchair and (6,0) zigzag models of aluminum phosphide nanotubes (AlPNTs) was systematically investigated using density function theory. Structural parameters, adsorption energy, quantum parameters, HOMO/LUMO orbitals, and nuclear quadrupole resonance (NQR) parameters were calculated for all models of AlPNTs. The aim of this work was to investigate the effects of Ge doping and O$_{2}$ adsorption on the electrical and structural parameters of (4,4) armchair and (8,0) zigzag models of AlPNTs. The results revealed that adsorption energies for all models were negative with …