| dc.creator | GÓMEZ-JERIA,JUAN S | |
| dc.date | 2006-06-01 | |
| dc.date.accessioned | 2017-03-07T15:38:26Z | |
| dc.date.available | 2017-03-07T15:38:26Z | |
| dc.identifier | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072006000200014 | |
| dc.identifier.uri | http://repositorioslatinoamericanos.uchile.cl/handle/2250/388557 | |
| dc.description | 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 | |
| dc.format | text/html | |
| dc.language | en | |
| dc.publisher | Sociedad Chilena de Química | |
| dc.source | Journal of the Chilean Chemical Society v.51 n.2 2006 | |
| dc.subject | Buckminsterfullerene | |
| dc.subject | ADF | |
| dc.subject | band structure | |
| dc.subject | eigenvalue spectrum | |
| dc.subject | molecular electronics | |
| dc.subject | solid band gap | |
| dc.title | ON THE USE OF THE WHOLE EIGENVALUE SPECTRUM TO OBTAIN SINGLE MOLECULE BAND STRUCTURES AND SOLID BAND GAPS FOR MOLECULAR ELECTRONICS STUDIES | |
| dc.type | Artículos de revistas | |
