Adsorption of Evans blue and Congo red on carbon nanotubes and its influence on the fracture parameters of defective and functionalized carbon nanotubes studied using computational methods

This work addresses the problem of modification mechanical parameters carbon nanotubes as a result Congo red and Evans blue adsorption, functionalization surfaces by carboxyl groups generation surface defects. The studies were also focused on quantum chemical analysis effects adsorption properties nanotubes. We found that is rather physisorbed than chemisorbed it does not significantly affect electronic state molecular dynamics led to conclusion nanotube chirality affects fracture substantially but presence adsorbed red/Evans mixture has only minor effect for zigzag slightly bigger defective armchair significant fluctuations failure strain was observed. However, non ones are sensitive dyes. generally negligible. exception which small changes (±5%) carboxylated