ON THE USE OF THE WHOLE EIGENVALUE SPECTRUM TO OBTAIN SINGLE MOLECULE BAND STRUCTURES AND SOLID BAND GAPS FOR MOLECULAR ELECTRONICS STUDIES
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...
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| Lenguaje: | English |
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Sociedad Chilena de Química
2006
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| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000200014 |
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| Sumario: | 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 |
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