LAUSR

Abstract The adsorption of water molecules on mineral green pigment (MGP) was investigated by using density-functional theory (DFT) calculations. The lowest-energy structures of mineral green pigment and hydrated complexes are identified, and the adsorption of water molecules on MGP forms the ring fragment with two O H···O hydrogen bonds. These hydrated complexes are very stable against dissociation into water molecule, while the coordinations of water molecules to Cu atoms can largely enhance the structural stability of these complexes, and affect the electronic structures of hydrated complexes. The UV–vis adsorption spectra of these complexes have been simulated based on the DFT calculations.