Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/53532
Type: Artigo de periódico
Title: Mechanisms of the rotational dynamics of C-70 in C-70-cubane heteromolecular crystals
Author: Faro, TMC
Skaf, MS
Coluci, VR
Abstract: Fullerenes and cubane (C8H8) 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. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3671948]
Country: EUA
Editor: Amer Inst Physics
Rights: aberto
Identifier DOI: 10.1063/1.3671948
Date Issue: 2011
Appears in Collections:Artigos e Materiais de Revistas Científicas - Unicamp

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