Quantum Mechanical Calculations of the Structure, Energetics, and Electronic Properties of the (C_(60))_2 and (C_(60))_2~(2–) Fullerene Dimer

摘要

Using semiempirical AM1 (RHF and ROHF) quantum chemistry methods, optimized geometry, energetics and electronic structure of the (C_(60))_2, (C_(60))~(2–), and (C_(60))_2~(2–) fullerene dimer for low (singlet) and high (triplet) spin states have been studied. The geometry optimization has been performed with the symmetry plane (C_s) or inversion symmetry (C_i) restrictions. We present numerical evidence in favor of high-spin ground state for (C_(60))_2~(2–) dimers and argue that microscopic charge inhomogeneities may lead to magnetic order in pure carbon materials.