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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dc.contributor.authorGómez Jeria, Juan S.
dc.date.accessioned2013-10-22T18:50:53Z
dc.date.accessioned2016-05-25T05:46:16Z
dc.date.available2013-10-22T18:50:53Z
dc.date.available2016-05-25T05:46:16Z
dc.date.issued2006
dc.descriptionIndexación: Scielo
dc.description.abstractA 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.
dc.description.urihttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000200014&nrm=iso
dc.identifier.citationJournal of the Chilean Chemical Society, Vol.51, pp. 905-912, 2006.
dc.identifier.issnISSN: 0717-9707
dc.identifier.otherDOI: 10.4067/S0717-97072006000200014
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/2034
dc.languageeng
dc.publisherSociedad Chilena de Química
dc.subjectBuckminsterfullerene
dc.subjectADF
dc.subjectBand structure
dc.subjectEigenvalue spectrum
dc.subjectMolecular electronics
dc.subjectSolid band gap
dc.titleOn the use of the whole eigenvalue spectrum to obtain single molecule band structures and solid band gaps for molecular electronics studies
dc.typeArtículo
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