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Electronic Structure Calculations of Defect C60 with One or Two Vacancies

Published online by Cambridge University Press:  15 February 2011

J.L. MorÁn-lÓpez ,
J. Dorantes-DÁvila  and
J.M. Cabrera-Trujillo
J.L. MorÁn-lÓpez
Affiliation:
Instituto de Física, “Manuel Sandoval Vallarta”, Universidad de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí, México
J. Dorantes-DÁvila
Affiliation:
Instituto de Física, “Manuel Sandoval Vallarta”, Universidad de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí, México
J.M. Cabrera-Trujillo
Affiliation:
Facultad de Ciencias, Universidad de San Luis Potosí, Alvaro Obregón 64, 78000 San Luis Potosí, México
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Abstract

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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 359: Symposium G – Science and Technology of Fullerene Materials , 1994 , 205
Copyright
Copyright © Materials Research Society 1995

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References

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