Interaction of Copper Clusters with Cholesterol and Thiocholesterol: NonEmpirical Study

The structural geometries of small copper clusters (Cu₂, Cu₃, Cu₁₃) and their complexes with cholesterol (Ch) and thiocholesterol (TCh) ligands are studied by the density functional theory (DFT)/B3LYP5 method. The trends in the geometric structure and interaction energy in the copper cluster–cholesterol ligand systems depending on the size of the metal cluster are accessed. A significant difference in the structures of copper complexes from the complexes of cholesterol ligands with silver clusters is found. In the Ch–Cu₁₃ complex, the icosahedral fragment is significantly stretched along one of the axes n = 3. The biligand complex with the icosahedral copper cluster (TCh)₂Cu₁₃ is the most stable complex.