Theoretical DFT Study of Atomic Structure and Spin States of the Cox(C60)n (x = 3−8, n = 1,2) Complex Nanoclusters

Abstract

Atomic structure and spin states of a set of Cox and Cox(C60)n (x = 3−8, n = 1, 2) clusters are studied using a sophisticated ab initio GGA calculations. It is shown that high-spin low-symmetry structure of free-standing Cox clusters is determined by Jahn−Teller distortions. Formation of η2, η2′ or η1 coordination bonds between Cox fragment and C60 molecules through carbon hexagons results in stable complex nanoclusters with nonmonotonic change of average spin momentum upon the number of cobalt atoms in the Cox cores. The theoretical results are compared with corresponding experimental data.