Molecular dynamics studies of solid C{sub 60} and C{sub 70}

Conference · Fri Dec 31 04:00:00 EST 1993

OSTI ID:141416

Klein, M L; Cheng, A ^[1]

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1. Univ. of Pennsylvania, Philadelphia, PA (United States)

Classical constant-pressure molecular dynamics simulations have been performed for solid C{sub 60} and C{sub 70} using a pair-wise semi-empirical potential. The authors developed an intermolecular potential model for C{sub 60} which not only reproduces the the low temperature pa3 structure, but also correlates a wide range of experimental properties, including the molecular reorientation time in the room-temperature rotator phase, the volume change at the orientational transition, and the librational frequencies in the low-temperature rotator phase, the volume change at the orientational transition, and the librational frequencies in the low-temperature phase. The potential model was extended to C{sub 70}. On cooling the high temperature C{sub 70} phase, a transition to a partially ordered phase with trigonal symmetry is found. In this phase C{sub 70} molecules tilt slightly away from, but precess about, the cubic diagonal. Further cooling leads to a fully-ordered monoclinic phase with half of the molecules orient along (111) and half along (110) directions.

• OSTI ID: 141416
• Report Number(s): CONF-930304--
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
66 PHYSICS
CRYSTAL LATTICES
FULLERENES
MOLECULAR MODELS
MOLECULAR STRUCTURE
ORDER-DISORDER TRANSFORMATIONS
SIMULATION
SOLID CLUSTERS
TEMPERATURE DEPENDENCE