On the use of the whole eigenvalue spectrum to obtain single molecule band structures and solid band gaps for molecular electronics studies
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Fecha
2006
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Editor
Sociedad Chilena de Química
Nombre de Curso
Licencia CC
Licencia CC
Resumen
A Density Functional microscopic model of C60, consisting of seven molecular orbitals (3 occupied and 4 empty), was employed to get the best values for the half-width and the scanning distance of the mathematical function used to obtain the theoretical DOS spectrum. It is found that the convolution of the whole eigenvalue spectrum with a Gaussian function should be made with values of 0.1 eV for both, the broadening parameter and the scanning distance. The theoretical calculation of the VB-CB band gap for the solid from results belonging to isolated C60 is in a relatively good agreement with most experimental results. We were able to simulate the "experimental" band gap starting from the theoretical DOS spectrum and using some experimental data. Regarding the HOMO-LUMO gap, the isolated molecule results are in very good agreement with experimental results for solid C60. Finally it is suggested that experimentalists select their results based on an a priori knowledge of theoretical results because they intend to calculate some properties needing them.
Notas
Indexación: Scielo
Palabras clave
Buckminsterfullerene, ADF, Band structure, Eigenvalue spectrum, Molecular electronics, Solid band gap
Citación
Journal of the Chilean Chemical Society, Vol.51, pp. 905-912, 2006.