One-Way Radial Deformation Effect On The Properties Of Single-Walled Carbon Nanotube Adsorption

Application of density functional theory, this paper calculated the one-way radial deformation effect on the properties of single-walled carbon nanotube adsorption. In (5,5) single-walled carbon nanotube on the adsorption of hydroxyl calculation, with the increase of deformation, the total energy and adsorption can also corresponding increase, because as the deformation of carbon atoms and the distance between the carbon atoms in the reduced, can cause the exclusion between them increased; Both in the smooth area and the bending area, carbon-oxygen bond length were increased with the increase of deformation decrease slightly, and the crooked places decreased more obvious, Near the bend, hydroxyl group and carbon atoms interaction is strong, leading to the decrease in bond length.(6,6) SWCNT adsorption after hydroxyl, whether smooth or bend, with the increase of the one-way deformation, the total energy of the whole system and adsorption increases with the increase of deformation, smooth area can adsorption and total energy than the bending area. Adsorption of hydroxyl in the smooth area, hydroxyl group and the interaction between carbon atoms near the more obvious; In addition, carbon-carbon bonds with the increase of deformation is gradually reduced, in a smooth, more intense interactions between the carbon and oxygen.One-way radial deformation (5,5) SWCNT physical adsorption of hydrogen sulfide, can adsorption and system total energy increases with the increase of deformation are corresponding, and adsorption hydroxyl in the smooth area, can adsorption and system can always higher, as the compression, exclusion between carbon atoms and carbon atoms can have more influence on the system; In addition of sulfide hydrogen bond Angle changes of adsorption can produce certain effect, and the system total sulfur atoms and the interaction between carbon atoms near also more obvious.Conclusion is that the one-way radial deformation (5,5)、(6,6)single-walled carbon nanotubes, whether adsorption hydroxyl or hydrogen sulfide, will make the overall adsorption energy and total energy increases with the increase of deformation.