SciELO - Scientific Electronic Library Online

 
vol.51 número2MICROPOGONIAS MANNI AS A BIOINDICATOR FOR COPPER IN LAKE BUDI (IX REGION, CHILE)OBTENTION OF POWDERED CERAMIC MATERIAL BY PYROLYSIS OF POLY [(DIMETHYLSILOXANE)-CO-(DIMETHYLSILAZANE)] COPOLYMERS AS PRECURSORS índice de autoresíndice de assuntospesquisa de artigos
Home Pagelista alfabética de periódicos  

Serviços Personalizados

Journal

Artigo

Indicadores

Links relacionados

Compartilhar


Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

GOMEZ-JERIA, JUAN S. ON THE USE OF THE WHOLE EIGENVALUE SPECTRUM TO OBTAIN SINGLE MOLECULE BAND STRUCTURES AND SOLID BAND GAPS FOR MOLECULAR ELECTRONICS STUDIES. J. Chil. Chem. Soc. [online]. 2006, vol.51, n.2, pp.905-912. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072006000200014.

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

Palavras-chave : Buckminsterfullerene; ADF; band structure; eigenvalue spectrum; molecular electronics; solid band gap.

        · texto em Inglês

 

Creative Commons License Todo o conteúdo deste periódico, exceto onde está identificado, está licenciado sob uma Licença Creative Commons