Artículos de revistas
β-carotene Encapsulation Into Single-walled Carbon Nanotubes: A Theoretical Study
Registro en:
Molecular Simulation. , v. 36, n. 13, p. 1031 - 1034, 2010.
8927022
10.1080/08927022.2010.501519
2-s2.0-78649570981
Autor
Moreira E.
Lemos V.
Galvao D.S.
Azevedo D.L.
Institución
Resumen
Recently, the encapsulation of β-carotene molecules into carbon nanotubes has been achieved. In this work, we report molecular dynamics simulations and tight-binding density functional-based results for a theoretical study of the encapsulation processes. Our results show that the molecules undergo geometrical deformations when encapsulated with significant changes in their electronic structure. Based on these results, we propose a new interpretation to the changes associated with the β-carotene absorption bands experimentally observed. © 2010 Taylor & Francis. 36 13 1031 1034 Iijima, S., (1991) Nature, 354, pp. 56-58 Mickelson, E.T., Huffman, C.B., Rinzler, A.G., Smalley, R.E., Hauge, R.H., Margrave, J.L., (1998) Chem. Phys. Lett., 296, pp. 188-194 Smith, B.W., Monthioux, M., Luzzi, D.E., (1998) Nature, 396, pp. 323-324 Yanagi, K., Iakoubovskii, K., Kazaoui, S., Minami, N., Maniwa, Y., Miyata, Y., Kataura, H., (2006) Phys. Rev. B., 74, p. 155420 Fujiwara, M., Yamauchi, K., Sugisaki, M., Yanagi, K., Gall, A., Robert, B., Cogdell, R.J., Hashimoto, H., (2008) Phys. Rev. B., 78, p. 161101 Rappe, A.K., Casewit, C.J., Colwell, K.S., Goddard III, W.A., Skiff, W.M., (1992) J. Am. Chem. Soc., 114, pp. 10024-10035 Root, D., Landis, C., Cleveland, T., (1993) J. Am. Chem. Soc., 115, pp. 4201-4209 Legoas, S.B., Coluci, V.R., Braga, S.F., Coura, P.Z., Dantas, S.O., Galvão, D.S., (2003) Phys. Rev. Lett., 90, p. 055504 Troche, K.S., Coluci, V.R., Braga, S.F., Chinellato, D.D., Sato, F., Legoas, S.B., Rurali, R., Galvão, D.S., (2005) Nano. Lett., 5, pp. 349-355 Troche, K.S., Coluci, V.R., Rurali, R., Galvão, D.S., (2007) J. Phys.: Cond. Matter., 19, p. 236233 Frauenheim, Th., Seifert, G., Elstner, M., Niehaus, Th., Kohler, C., Amkreutz, M., Stenberg, M., Suhai, S., (2002) J. Phys. Cond. Matter., 14, p. 3015 Elstner, M., Porezag, D., Jungnickel, G., Elsner, J., Haugk, M., Frauenheim, Th., Suhai, S., Seifert, G., (1998) Phys. Rev. B., 58, pp. 7260-7268 Porezag, D., Frauenheim, Th., Kolher, Th., Seifert, G., Kaschner, R., (1998) Phys. Rev. B., 51, pp. 7260-7268 Jancu, J.M., Scholz, R., Beltram, F., Bassani, F., (1998) Phys. Rev. B., 57, pp. 6493-6507 Di Carlo, A., Reale, A., Tocca, L., Lugli, P., (1998) IEEE J. Quantum. Elect, 34, pp. 1730-1739 Wang, C.Z., Ho, K.M., Chan, C.T., (1993) Phys. Rev. Lett., 70, pp. 611-614 Ordejon, P., Lebedenko, D., Menon, M., (1994) Phys. Rev. B., 50, pp. 5645-5650 Menon, M., Subbaswamy, K.R., (1997) Phys. Rev. B., 55, p. 9231 Seifert, G., Eschrig, H., Bieger, W., (1986) Z. Phys. Chemie-Leipzig, 267, pp. 529-539