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Orientational Ordering of Solid C 70

1995; American Physical Society; Volume: 75; Issue: 23 Linguagem: Inglês

10.1103/physrevlett.75.4230

1092-0145

D.-H. Oh, Young Hee Lee,

Boron and Carbon Nanomaterials Research

We investigate the ground state structures and orientational ordering of face-centered-cubic, hexagonal-close-packed, rhombohedral, orthorhombic, and monoclinic lattices of solid ${\mathrm{C}}_{70}$. We find that the calculated lattice constants of the hexagonal phases and face-centered-cubic lattice are in excellent agreement with the observed experimental values and further provide the exact orientational ordering of the crystals. The driving force for the phase transformation of various orientational orderings is an effective contact area between ${\mathrm{C}}_{70}$ molecules. Phase transformation associated with orientational ordering is also discussed.