Abstract:A computational study, density functional theory (DFT) have been applied on the adsorption of DDD, DDE and DDT molecules on (8,0) pristine single-walled carbon nanotubes (PSWCNTs). The DDD, DDE and DDT molecules adsorption are aggressively favorable with adsorption energy (Eads) equal to-67.266,-58.776 and-52.245 eV respectively. In this study, the electronic properties analysis reveals that the physisorbed DDD, DDE and DDT are changing the highest occupied molecular orbital (HOMO) energy gap and lowest unoccu… Show more
Set email alert for when this publication receives citations?
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.