Artículos de revistas
Spin Current In The Möbius Cyclacene Belts
Registro en:
Chemical Physics Letters. , v. 471, n. 4-6, p. 276 - 279, 2009.
92614
10.1016/j.cplett.2009.02.046
2-s2.0-62249096899
Autor
dos Santos M.C.
Alvarez F.
Institución
Resumen
We report on density functional theory studies of the electronic structure and magnetic properties of Möbius-[n]cyclacenes. The geometry of Möbius bands presents a modulation of bond lengths that is needed to accommodate the twist. This modulation takes the form of bond alternation defects analogous to those of solitons in polyacetylene. The ground state of all Möbius bands is a triplet, with a spin density distribution that follows the bond length modulation. A molecular dynamics simulation of the Möbius cyclacene at 300 K shows that the twist travels around the belt inducing a magnetic current. © 2009 Elsevier B.V. All rights reserved. 471 4-6 276 279 Chen, J.H., Jang, C., Xiao, S., Ishigami, M., Fuhrer, M.S., (2008) Nature Nanotech., 3, p. 206 Balandin, A.A., Ghosh, S., Bao, W., Calizo, I., Teweldebrhan, D., Miao, F., Lau, C.N., (2008) Nano Lett., 8, p. 902 Yazyev, O.V., Katsnelson, M.I., (2008) Phys. Rev. Lett., 100, p. 047209 Kawase, T., Kurata, H., (2006) Chem. Rev., 106, p. 5250 Heilbronner, E., (1964) Tetrahedron Lett., 29, p. 1923 Ajami, D., Oeckler, O., Simon, A., Herges, R., (2003) Nature, 426, p. 819 Herges, R., (2006) Chem. Rev., 106, p. 4820 Stȩpień, M., Latos-Graz̀yński, L., Sprutta, N., Chwalisz, P., Szterenberg, L., (2007) Angew. Chem., 46, p. 7869 Tanda, S., Tsuneta, T., Okajima, Y., Inagaki, K., Yamaya, K., Hatakenaka, N., (2002) Nature, 417, p. 397 Li, X., Wang, X., Zhang, L., Lee, S., Dai, H., (2008) Science, 319, p. 1229 dos Santos, M.C., (2006) Phys. Rev. B, 74, p. 045426 Mizoguchi, N., (1987) Chem. Phys. Lett., 134, p. 371 André, J.M., Champagne, B., Perpète, E.A., Guillaume, M., (2001) Int. J. Quantum Chem, 84, p. 607 Choi, H.S., Kim, K.S., (1999) Angew. Chem., 38, p. 2256 Chen, Z., Jiang, D., Lu, X., Bettinger, H.F., Dai, S., von Ragué Schleyer, P., Houk, K.N., (2007) Org. Lett., 9, p. 5449 Jiang, D.-E., Dai, S., (2008) J. Phys. Chem. C, 112, p. 5348 Becke, A.D., (1993) J. Chem. Phys., 98, p. 5648 Lee, C., Yang, W., Parr, R.G., (1988) Phys. Rev. B, 37, p. 785 M.J. Frisch et al., Gaussian 03, Rev. B03, Gaussian Inc., Pittsburgh PA, 2003Dauber-Osguthorpe, P., Roberts, V.A., Osguthorpe, D.J., Wolff, J., Genest, M., Hagler, A.T., (1988) Funct. Genet., 4, p. 31 Rappé, A.K., Goddard III, W.A., (1991) J. Phys. Chem., 95, p. 3358 http://www.accelrys.com, Cerius2, Version 4.10. Accelrys, Inc, 9685 Scranton Rd, San Diego, CA 92121, USA. URLHoover, W.G., (1985) Phys. Rev. A., 31, p. 1695 Cohen, A.J., Tozer, D.J., Handy, N.C., (2007) J. Chem. Phys., 126, p. 214104 Montoya, A., Truong, T.N., Sarofim, A.F., (2000) J. Phys. Chem. A, 104, p. 6108 Chan, S.-P., Chen, G., Gong, X.G., Liu, Z.-F., (2003) Phys. Rev. Lett., 90, p. 086403 Starostin, E.L., van der Heijden, G.H.M., (2007) Nature Mat., 6, p. 563 Kovalev, A.A., Zârbo, L.P., Tserkovnyak, Y., Bauer, G.E.W., Sinova, J., (2008) Phys. Rev. Lett., 101, p. 036401 Su, W.P., Schrieffer, J.R., Heeger, A.J., (1979) Phys. Rev. Lett., 42, p. 1698