Abstract
The structure and electronic configuration of Pd(C60)2, Pd2(C60)2, Pd3(C60)3, and Pd6(C60)3 complexes have been simulated in terms of the density functional theory within the Perdew—Burke—Ernzerhof (PBE) approximation. The results of the calculation of the Pd6(C60)3 trimer have been used to simulate the structure of the quasi-one-dimensional polymer [C60Pd3]n molecule. For this macromolecule, the oneelectron energy levels have been calculated. It has been found that the band gap is 0.6 eV. The calculations have been performed using the crystal orbital method in the extended Huckel approximation. The possibility of using the obtained results for evaluating the catalytic properties of the studied complexes has been discussed.
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