Adsorption of small hydrocarbon radicals on single walled carbon nanotubes of finite length

Abstract

Adsorption of the hydrocarbon radicals CH, ${\text{CH}}_{2}$, and ${\text{CH}}_{3}$ on finite single walled carbon nanotubes (SWNTs) of the (10,0) type is investigated by density-functional theory (DFT). Two classes of finite SWNTs are considered: truncated SWNTs, where admission is made for geometric reconstruction of the tube ends, and those capped with fullerene hemispheres. Both prototypes are characterized by ground states with nonvanishing magnetic moments, where antiferromagnetic coordination between nds is preferred over the ferromagnetic alternative. The focus of this study is on the influence exerted by the adsorbates on the magnetic structure of the system as a whole, as well as the relative impact of both, confinement due to the finite lengths of the considered SWNTs and their magnetic structure on the preferred positions of hydrocarbon adsorbates. In particular, it is shown that the confinement outweighs the magnetic effect in defining the adsorption energy variations among nonequivalent sites of attachment. The SWNT spin-density distributions turn out to affect the nature of the bonding between finite SWNT substrates and hydrocarbon radical adsorbates.