Abstract
The experimentally observed oxygen content increase in SOCl 2 treated single-wall carbon nanotubes (SWCNTs) may be explained by the air moisture hydrolysis of the acid–chloride groups created at the structure defects as well as of SOCl 2 molecules adsorbed at SWCNT sidewalls. The first step of this process, thionylchloride adsorption on pyrene C 16H 10 and coronene C 24H 12 as simple models of the graphene sheet, has been studied at B3LYP/6-31+G** level of theory. The pyrene molecule is too small to be a suitable model for SOCl 2 adsorption. Non-planar thionylchloride molecules are physisorbed preferably with sulphur atoms oriented to the carbon sheet with high affinity to the structure defects (edges). The SOCl 2 physisorption supports the metallic character of graphene sheets.
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