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| DOI | 10.1007/S11224-010-9587-9 | ||||
| Año | 2010 | ||||
| Tipo | artículo de investigación |
Citas Totales
Autores Afiliación Chile
Instituciones Chile
% Participación
Internacional
Autores
Afiliación Extranjera
Instituciones
Extranjeras
Saturated nanotubes consisting of 2-10 and 20 layers of cyclic units of six-membered rings, each one having a pyrimidine-like framework (i.e., -C-C-C-N-C-N-), were studied by quantum chemistry methods using Density Functional Theory (DFT) at the B3LYP/6-31G* level of theory. Four different nanotube (NT) configurations were theoretically studied in this work. They were formed by covalently arranging each layer over the other, with uniform relative rotations of 0A degrees, 60A degrees, 120A degrees, and 180A degrees with respect to each of the layers. Different structures can be created by modulating the relative rotation as layers are added to the main nanostructure. NTs with a relative rotation of 60A degrees showed both greater stabilities and highest potential for catalytic activity. All of them showed band gaps of around 0.2 eV. Charges and other properties can be controlled by appropriate layer arrangement. The studied families of NTs have a very small diameter and could find potential applications in chemistry, physics, and medicine.
| Ord. | Autor | Género | Institución - País |
|---|---|---|---|
| 1 | CONTRERAS-FUENTES, MARIA LEONOR | Mujer |
Universidad de Santiago de Chile - Chile
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| 2 | AVILA-GARATE, DIEGO ALEJANDRO | Hombre |
Universidad de Santiago de Chile - Chile
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| 3 | ALVAREZ-GUENCHUMAN, JOSE ARSENIO | Hombre |
Universidad de Santiago de Chile - Chile
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| 4 | ROZAS-SOTO, ROBERTO | Hombre |
Universidad de Santiago de Chile - Chile
|
| Agradecimiento |
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| This study was partially supported by the Direction of Scientific and Technological Research DICYT-USACH project Nr 060742CF and by the SDT-USACH project Nr CIA 2981. In addition, the central cluster of the Faculty of Chemistry and Biology and the VRID of the University of Santiago de Chile are acknowledged for allocating computational resources. |
| Acknowledgments This study was partially supported by the Direction of Scientific and Technological Research DICYT-USACH project Nr 060742CF and by the SDT-USACH project Nr CIA 2981. In addition, the central cluster of the Faculty of Chemistry and Biology and the VRID of the University of Santiago de Chile are acknowledged for allocating computational resources. |