INTERACTION OF COPPER CLUSTERS WITH CHOLESTEROL AND THIO-CHOLESTEROL. NON-EMPIRICAL STUDY

Abstract

The structural geometries of small copper clusters (Cu2, Cu3, Cu13) and of their complexes with Cholesterol (Ch) and Thio-Cholesterol (TCh) ligands were studied by DFT/ B3LYP5-method. General trends in evolution of complexes geometries and interaction energies of copper clusters of different nuclearity with Cholesterol (Thio-Cholesterol) ligands upon the copper cluster size (number of copper atoms). It was shown the signi cant deviations in the structures of copper clusters’ complexes with cholesteric ligands in comparison to the silver-containing complexes studied previously. Thus, in Ch-Cu13 complex structure icosahedral fragment is signi cantly elongated in 3-order axis direction. The biligand complex of icosahedral copper cluster (TCh)2Cu13 possessed the highest energy stability.