Journal
MOLECULAR SIMULATION
Volume 43, Issue 9, Pages 675-690Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08927022.2017.1295453
Keywords
Molecular dynamics simulation; aluminium phosphide nanotube; pollutant gases; DFT calculations; density of state
Funding
- University of Birjand Research Council
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To investigate the adsorption behaviour of CS2, CO2, SO2, H2Se and H2S gas molecules on the external surface of (6, 0) single-walled aluminium phosphide nanotube (AlPNT), the density functional theory (DFT) calculations at the B3LYP level of theory are performed. The partial densities of states (PDOS) for the SO2 molecule, the S and O atoms of SO2 molecule before and after adsorption on the surface of AlPNT have been plotted. The vibrational frequencies and physical properties such as chemical potential, chemical hardness, dipole moment and chemical electrophilicity of all studied complexes have been systematically investigated. The electron density and the Laplacian of the electron density for bond critical points have been examined by the AIM theory. Also the molecular dynamics (MD) simulations of two complexes with the minimum and maximum negative interaction energies that is: AlPNT/CO2 and AlPNT/SO2 complexes, respectively, have been considered.
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