title: Chirality- and diameter-dependent reactivity of NO2 on carbon nanotube walls.
abstract: We report the density-functional calculations of NO2 adsorption on single-walled carbon nanotube walls. A single molecular adsorption was endothermic with an activation barrier, but a collective adsorption with several molecules became exothermic without an activation barrier. We find that NO2 adsorption is strongly electronic structure- and strain-dependent. The NO2 adsorption on metallic nanotubes was energetically more favorable than that on semiconducting nanotubes and furthermore the adsorption became less stable with increasing diameters of nanotubes. The adsorption barrier height shows similar dependence on the electronic structure and diameter to the adsorption energy. Our theoretical model can be a good guideline for the separation of nanotubes by electronic structures using various adsorbates.
authors.affiliation: Department of Chemistry, Korea Advanced Institute of Science and Technology, Daejeon 305-701, Republic of Korea.
authors.forename: Kwanyong
authors.initials: K
authors.lastname: Seo
authors.forename: Kyung Ah
authors.initials: KA
authors.lastname: Park
authors.forename: Changwook
authors.initials: C
authors.lastname: Kim
authors.forename: Seungwu
authors.initials: S
authors.lastname: Han
authors.forename: Bongsoo
authors.initials: B
authors.lastname: Kim
authors.forename: Young Hee
authors.initials: YH
authors.lastname: Lee