Mechanisms Of The Rotational Dynamics Of C 70 In C 70-cubane Heteromolecular Crystals

dc.creatorFaro T.M.C.
dc.creatorSkaf M.S.
dc.creatorColuci V.R.
dc.date2011
dc.date2015-06-30T20:44:45Z
dc.date2015-11-26T14:54:23Z
dc.date2015-06-30T20:44:45Z
dc.date2015-11-26T14:54:23Z
dc.date.accessioned2018-03-28T22:06:19Z
dc.date.available2018-03-28T22:06:19Z
dc.identifier
dc.identifierJournal Of Chemical Physics. , v. 135, n. 24, p. - , 2011.
dc.identifier219606
dc.identifier10.1063/1.3671948
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-84855281891&partnerID=40&md5=d67f7de90665498fca0c8b150e345fd0
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/109057
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/109057
dc.identifier2-s2.0-84855281891
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1255145
dc.descriptionFullerenes and cubane (C 8H 8) can be arranged to form heteromolecular crystals that exhibit interesting crystal phases. Experimental measurements indicate a rotor-stator phase for C 60-cubane crystals in which the C 60 molecules rotate freely whereas cubane molecules are essentially static. A similar phase is found for C 70-cubane crystals but, due to C 70's asymmetry, hindered rotations can be observed in specific crystal phases. Details of the rotational dynamics of the fullerenes in these heteromolecular crystals are difficult to be completely assessed by experiments. To this end, we have performed classical molecular dynamics simulations of C 70-cubane crystals to investigate the behavior of C 70 fullerenes and cubanes in the face-centered cubic and body-centered tetragonal crystallographic phases. Our simulations show that, in the cubic phase, C 70 molecules are allowed to freely rotate whereas cubanes act as molecular bearings. In the tetragonal phase, the cubane molecules also remain practically fixed and the rotation of C 70 fullerenes becomes hindered. In this phase, C 70 molecules rotate around the fivefold axis, which in turn precesses about the c crystallographic direction of the unit cell. Details regarding the dynamics (e.g., energy barriers, reorientational relaxation processes, and phonon-libration coupling) of the C 70 molecules in both crystal phases are discussed. In general, our results agree with previous experimental findings for C 70-cubane crystals. © 2011 American Institute of Physics.
dc.description135
dc.description24
dc.description
dc.description
dc.descriptionKroto, H.W., Heath, J.R., O'Brien, S.C., Curl, R.F., Smalley, R.E., (1985) Nature, 318, p. 162. , 10.1038/318162a0
dc.descriptionEaton, P.E., Cole, Jr.T.W., (1964) J. Am. Chem. Soc., 86, p. 3157. , 10.1021/ja01069a041
dc.descriptionYildirim, T., Gehring, P.M., Neumann, D.A., Eaton, P.E., Emrick, T., (1997) Phys. Rev. Lett., 78, p. 4938. , 10.1103/PhysRevLett.78.4938
dc.descriptionPekker, S., Kovats, E., Oszlanyi, G., Benyei, G., Klupp, G., Bortel, G., Jalsovszky, I., Faigel, G., Rotor-stator molecular crystals of fullerenes with cubane (2005) Nature Materials, 4 (10), pp. 764-767. , DOI 10.1038/nmat1468
dc.descriptionPekker, S., Kovats, E., Oszlanyi, G., Benyei, Gy., Klupp, G., Bortel, G., Jalsovszky, I., Faigel, G., Rotor-stator phases of fullerenes with cubane derivatives: A novel family of heteromolecular crystals (2006) Physica Status Solidi (B) Basic Research, 243 (13), pp. 3032-3036. , DOI 10.1002/pssb.200669136
dc.descriptionBortel, G., Faigel, G., Kovats, E., Oszlanyi, G., Pekker, S., Structural study of C 60 and C 70 cubane (2006) Physica Status Solidi (B) Basic Research, 243 (13), pp. 2999-3003. , DOI 10.1002/pssb.200669165
dc.descriptionNemes, N.M., Garcia-Hernandez, M., Bortel, G., Kovats, E., Nagy, B.J., Jalsovszky, I., Pekker, S., (2009) J. Phys. Chem. B, 113, p. 2042. , 10.1021/jp808687z
dc.descriptionKovats, E., Klupp, G., Jakab, E., Pekker, A., Kamaras, K., Jalsovszky, I., Pekker, S., Topochemical copolymerization of fullerenes with cubane in their rotor-stator phases (2006) Physica Status Solidi (B) Basic Research, 243 (13), pp. 2985-2989. , DOI 10.1002/pssb.200669195
dc.descriptionKlupp, G., Borondics, F., Kovats, E., Pekker, A., Benyei, G., Jalsovszky, I., Hackl, R., Kamaras, K., Vibrational spectra of C 60·C 8H 8 and C 70·C 8H 8 in the rotor-stator and polymer phases (2007) Journal of Physical Chemistry B, 111 (43), pp. 12375-12382. , DOI 10.1021/jp075204h
dc.descriptionIwasiewicz-Wabnig, A., Sundqvist, B., Kovts, Jalsovszky, I., Pekker, S., (2007) Phys. Rev. B, 75, p. 024114. , 10.1103/PhysRevB.75.024114
dc.descriptionKuntscher, C.A., Frank, S., Kamaras, K., Klupp, G., Kovats, E., Pekker, S., Benyei, Gy., Jalsovszky, I., Pressure-dependent infrared spectroscopy on the fullerene rotor - Stator compound C 60 - C 8H 8 (2006) Physica Status Solidi (B) Basic Research, 243 (13), pp. 2981-2984. , DOI 10.1002/pssb.200669124
dc.descriptionThirunavukkuarasu, K., Kuntscher, C.A., Nagy, B.J., Jalsovszky, I., Klupp, G., Kamars, K., Kovts, Pekker, S., (2008) J. Phys. Chem. C, 112, p. 17525. , 10.1021/jp806051s
dc.descriptionColuci, V.R., Sato, F., Braga, S.F., Skaf, M.S., Galvao, D.S., (2008) J. Chem. Phys., 129, p. 064506. , 10.1063/1.2965885
dc.descriptionYamagami, Y., Saito, S., (2009) Phys. Rev. B, 79, p. 045425. , 10.1103/PhysRevB.79.045425
dc.descriptionBousige, C., Rols, S., Cambedouzou, J., Verberck, B., Pekker, S., Eva, K., Gabor, D., Launois, P., (2010) Phys. Rev. B, 82, p. 195413. , 10.1103/PhysRevB.82.195413
dc.descriptionVerberck, B., Vliegenthart, G.A., Gompper, G., (2009) J. Chem. Phys., 130, p. 154510. , 10.1063/1.3098550
dc.descriptionPhillips, J.C., Braun, R., Wang, W., Gumbart, J., Tajkhorshid, E., Villa, E., Chipot, C., Schulten, K., Scalable molecular dynamics with NAMD (2005) Journal of Computational Chemistry, 26 (16), pp. 1781-1802. , DOI 10.1002/jcc.20289
dc.descriptionMacKerell, Jr.A.D., Bashford, D., Bellott, M., Dunbrack, Jr.R.L., Evanseck, J.D., Field, M.J., Fischer, S., Karplus, M., (1998) J. Phys. Chem. B, 102, p. 3586. , 10.1021/jp973084f
dc.descriptionhttp://dx.doi.org/10.1063/1.3671948, SUPPL.ementary material at E-JCPSA6-135-053148 for the movies, CHARMM potential energy parameters used in the simulations, angle distribution for cubane molecules, and potential energy maps for cubic and tetragonal phases obtained with the OPLS force fieldFrenkel, D., Smit, B., (2002) Understanding Molecular Simulation: From Algorithms to Applications, , (Academic, San Diego, CA)
dc.descriptionDarden, T., York, D., Pedersen, L., (1993) J. Chem. Phys., 98, p. 10089. , 10.1063/1.464397
dc.descriptionMcQuarrie, D.A., (2000) Statistical Mechanics, , (University Science Books, Sausalito, CA)
dc.descriptionWilliams, G., (1978) Chem. Soc. Rev., 7, p. 89. , 10.1039/cs9780700089
dc.descriptionArfken, G.B., Weber, H.J., (2005) Mathematical Methods for Physicists, , (Elsevier, Burlington, MA)
dc.descriptionHerzberg, G., Electronic spectra and electronic structure of polyatomic molecules (1966) Molecular Spectra and Molecular Structure, 3. , in (Van Nostrand, New York), Vol
dc.descriptionBlanksby, S.J., Ellison, G.B., (2003) Acc. Chem. Res., 36, p. 255. , 10.1021/ar020230d
dc.descriptionJorgensen, W.L., Maxwell, D.S., Tirado-Rives, J., Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids (1996) Journal of the American Chemical Society, 118 (45), pp. 11225-11236. , DOI 10.1021/ja9621760, PII S0002786396021762
dc.languageen
dc.publisher
dc.relationJournal of Chemical Physics
dc.rightsaberto
dc.sourceScopus
dc.titleMechanisms Of The Rotational Dynamics Of C 70 In C 70-cubane Heteromolecular Crystals
dc.typeArtículos de revistas


Este ítem pertenece a la siguiente institución