Artículos de revistas
Graphene To Graphane: A Theoretical Study
Registro en:
Nanotechnology. , v. 20, n. 46, p. - , 2009.
9574484
10.1088/0957-4484/20/46/465704
2-s2.0-70350637355
Autor
Flores M.Z.S.
Autreto P.A.S.
Legoas S.B.
Galvao D.S.
Institución
Resumen
Graphane is a two-dimensional system consisting of a single layer of fully saturated (sp3 hybridization) carbon atoms. In an ideal graphane structure C-H bonds exhibit an alternating pattern (up and down with relation to the plane defined by the carbon atoms). In this work we have investigated, using ab initio and reactive molecular dynamics simulations, the role of H frustration (breaking the H atoms' up and down alternating pattern) in graphane-like structures. Our results show that a significant percentage of uncorrelated H frustrated domains are formed in the early stages of the hydrogenation process leading to membrane shrinkage and extensive membrane corrugations. These results also suggest that large domains of perfect graphane-like structures are unlikely to be formed, as H frustrated domains are always present. © IOP Publishing Ltd. 20 46
Peng, H., (2008) Phys. Rev. Lett., 101, p. 145501 Novoselov, K.S., Geim, A.K., Morozov, S.V., Jiang, D., Zhang, Y., Dubonos, S.V., Grigorieva, I.V., Firsov, A.A., (2004) Science, 306, p. 666 Geim, A.K., Novoselov, K.S., (2007) Nat. Mater., 6, p. 183 Castro Neto, A.H., Guinea, F., Peres, N.M., Novoselov, K.S., Geim, A.K., (2009) Rev. Mod. Phys., 81, p. 109 Sofo, J.O., Chaudhari, A.S., Barber, G.D., (2007) Phys. Rev. B, 75, p. 153401 Baughman, R.H., Eckhardt, H., Kertesz, M., (1987) J. Chem. Phys., 87, p. 6687 Coluci, V.R., Braga, S.F., Legoas, S.B., Galvao, D.S., Baughman, R.H., (2003) Phys. Rev. B, 68, p. 035430 Baughman, R.H., Galvao, D.S., Cui, C., Tomanek, D., (1993) Chem. Phys. Lett., 204, p. 8 Lueking, D., Gutierrez, H.R., Fonseca, D.A., Narayanan, D.L., Essendelft, D.V., Jain, P., Clifford, C.E.B., (2006) J. Am. Chem. Soc., 128, p. 7758 Ray, N.R., Srivastava, A.K., Grotzschel, R., (2008) In Search of Graphane-a Two-dimensional Hydrocarbon, , arXiv:0802.3998v1 Elias, D.C., (2009) Science, 323, p. 610. , (arXiv:0810.4706v1) Savchenko, A., (2009) Science, 323, p. 589 Boukhvalov, D.W., Katsnelson, M.I., Lichtenstein, A.I., (2008) Phys. Rev. B, 77, p. 035427 Casolo, S., Løvvik, O.M., Martinazzo, R., Tantardini, G.F., (2009) J. Chem. Phys., 130, p. 054704 Xu, Z., Xue, K., (2009) Strain Engineering on Graphane Towards Tunable and Reversible Hydrogenation, , arXiv:0904.2938v1 Lebegue, S., Klintenberg, M., Eriksson, O., Katsnelson, M.I., (2009) Phys. Rev. B, 79, p. 245117 Sahin, H., Ataca, C., Ciraci, S., (2009) Magnetization of Graphane by Dehydrogenation, , arXiv:0907.0549v1 Gharenkhanlou, B., Khorasani, S., (2009) Current-voltage Characteristics of Graphane P-n Junctions, , arXiv:0905.2812v2 Dora, B., Ziegler, K., (2009) Gaps and Tails in Graphene and Graphane, , arXiv:0905.2766v1 Lu, N., Li, Z., Yang, J., (2009) Chemical Functionalization on Planar Polysilane and Graphane, , arXiv:0904.4540v1 Zhou, J., Wang, Q., Sun, Q., Chen, X.S., Kawazoe, Y., Jena, P., (2009) Nano Lett. ASAP, 9, p. 2565 Delley, B., (1990) J. Chem. Phys., 92, p. 508 Delley, B., (2000) J. Chem. Phys., 113, p. 7756. , http://www.accelrys.com, DMol3 is available from Accelrys, Inc., as part of Materials Studio and the Cerius2 program suites Perdew, J.P., Burke, K., Ernzerhof, M., (1996) Phys. Rev. Lett., 77, p. 3865 Murnaghan, F.D., (1944) Proc. Natl Acad. Sci., 30, p. 244 Van Duin, A.C.T., Dasgupta, S., Lorant, F., Goddard, W.A., (2001) J. Phys. Chem. A, 105, p. 9396 Van Duin, A.C.T., Damste, J.S.S., (2003) Org. Geochem., 34, p. 515 Chenoweth, K., Van Duin, A.C.T., Goddard, W.A., (2008) J. Phys. Chem. A, 112, p. 1040 Allinger, N.L., Yuh, Y.H., Lii, J.H., (1989) J. Am. Chem. Soc., 111, p. 8551 Berendsen, H.J.C., Postma, J.P.M., Van Gunsteren, W.F., Dinola, A., Haak, J.R., (1984) J. Chem. Phys., 81, p. 3684 Legoas, S.B., Autreto, P.A.S., Flores, M.Z.S., Galvao, D.S., (2009) Graphene to Graphane: The Role of H Frustration in Lattice Contraction, , arXiv:0903.0278v1 Toulouse, G., (1977) Commun. Phys., 2, p. 115