Quantum chemical calculations and molecular dynamics simulations to investigate the mechanism of interaction of six dye levelers with copper surface

Six dye levelers are researched by quantum chemical calculations and molecular dynamics simulations. The electrostatic potential (ESP) and Hirshfeld charge of the levelers were calculated to compare the physical factors affecting their adsorption capacity (electrostatic effects) and to analyse the possible physical adsorption sites for each leveler. The average localised ionisation energy (ALIE) and the condensed Fukui function (CFF) of the levelers were calculated to compare the chemical factors (reactivity) affecting their adsorption capacity and to analyse the possible chemisorption sites for each leveler. On this basis, the adsorption capacity of the six levelers on the surface of Cu(1 1 1) at different temperatures was investigated through molecular dynamics simulations, and the adsorption characteristics of the six levelers were summarised.