On the use of the whole eigenvalue spectrum to obtain single molecule band structures and solid band gaps for molecular electronics studies
Author | dc.contributor.author | Gómez Jeria, Juan | |
Admission date | dc.date.accessioned | 2009-04-07T16:43:23Z | |
Available date | dc.date.available | 2009-04-07T16:43:23Z | |
Publication date | dc.date.issued | 2006-06 | |
Cita de ítem | dc.identifier.citation | JOURNAL OF THE CHILEAN CHEMICAL SOCIETY Volume: 51 Issue: 2 Pages: 905-912 Published: JUN 2006 | en |
Identifier | dc.identifier.issn | 0717-9324 | |
Identifier | dc.identifier.uri | https://repositorio.uchile.cl/handle/2250/118800 | |
Abstract | dc.description.abstract | A Density Functional microscopic model of C-60, 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 C-60. 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 C-60. Finally it is suggested that experimentalists select their results based on in a priori knowledge of theoretical results because they intend to calculate some properties needing them. | en |
Lenguage | dc.language.iso | en | en |
Publisher | dc.publisher | SOCIEDAD CHILENA DE QUIMICA | en |
Keywords | dc.subject | THIN-FILMS | en |
Título | dc.title | On the use of the whole eigenvalue spectrum to obtain single molecule band structures and solid band gaps for molecular electronics studies | en |
Document type | dc.type | Artículo de revista |
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