Electronic structure calculations of defect C60 with one or two vacancies

The electronic properties of defect C60 with one or two vacancies, are calculated by using a Hubbard-like Hamiltonian for sp-electrons in the unrestricted Hartree-Fock approximation. Results are given for the cohesive energy and local charge distribution of the different non-equivalent sites. These results might support a possible mechanism to encapsulate atoms in the internal cavities of C60. This mechanism involves the production of C60 molecules with two carbon isotopes AC and BC (A, B = 12, 13, 14). The molecules AC59BC1 and AC58BC2 are separated from the total production and collected in a chamber under partial pressure of the element to be inserted.

Approximation theory; Atoms; Calculations; Electrodes; Electronic properties; Electronic structure; Electrons; Ion implantation; Isotopes; Molecules; Endohedral fullerenes; Endohedral systems; Fullerene rings; Hartree Fock approximation; Fullerenes

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