Colouring mechanism of dyed KDP crystal by quantum chemistry

Dye adsorption mechanism, in particular, colouring mechanism of KDP (KH₂PO₄) crystal was investigated by quantum chemistry in this study. Phenomena, such as different preferentially coloured faces of KDP when co-crystallised with different dyes, are explained by the minimum and maximum values of electrostatic potential (ESP). Furthermore, it is found that the ESP distribution of a dye molecule may not necessarily be the single mechanism affecting the dye adsorption in a crystal structure; and that the degree of protonation, crystal surface condition, steric exclusion of dye and the orientation of dye molecules situating on the crystal surface may as well be important factors for the dye adsorption.