Theoretical study of chemisorption of hydrogen atoms on the sidewalls of armchair single-walled carbon nanotubes with Stone–Wales defect

摘要: Abstract The geometrical structures and electronic properties as well thermal stabilities of hydrogenated armchair ( n ,  )  = 4–8) SWCNTs with Stone–Wales (SW) defect were investigated using density functional theory (DFT-B3LYP) in combination the 6-31G * basis set. It is found that chemisorptions two hydrogen atoms inside outside SW defective are exothermic processes. As nanotube diameter increases, reaction energy exohedral addition decreases, whereas endohedral increases. Exohedral adsorption energetically more favorable than for smaller (4, 4)-SW, (5, 5)-SW SWCNTs, but not larger (7, 7)-SW (8, 8)-SW SWCNTs. result different from on perfect nanotubes. Significantly, compared exterior sidewalls energies endo-hydrogenated exothermic, meaning central C bond SWCNT reactive sites. This reported sidewall reactivity defects calculated gaps indicate hydrogen-chemisorbed tubes always wide gap structures. higher those corresponding tubes.