Low-temperature structural model of hcp solid C$_{70}$

TL;DR

This study models the low-temperature structure of solid C70, revealing molecular orientations consistent with a previous monoclinic model and highlighting a specific tilt of the C5 axis.

Contribution

It provides a detailed intermolecular potential-energy calculation confirming a specific molecular orientation in low-temperature solid C70.

Findings

Molecular orientation at low temperature is consistent with a monoclinic model.

C5 axis tilted by approximately 18 degrees from the monoclinic b axis.

Optimal molecular orientations are at specific angles: θ=18°, φ=8°, ψ=5°.

Abstract

We report intermolecular potential-energy calculations for solid C_${70}$ and determine the optimum static orientations of the molecules at low temperature; we find them to be consistent with the monoclinic structural model proposed by us in an earlier report [Solid State Commun. {\bf 105), 247 (1998)]. This model indicates that the C_5 axis of the molecule is tilted by an angle $\approx$18^o from the monoclinic b axis in contrast with the molecular orientation proposed by Verheijen {\it et al.} [J. Chem. Phys. {\bf 166}, 287 (1992)] where the C_5 axis is parallel to the monoclinic b axis. In this calculation we have incorporated the effective bond charge Coulomb potential together with the Lennard-Jones potential between the molecule at the origin of the monoclinic unit cell and its six nearest neighbours, three above and three below. The minimum energy configuration for the molecular orientations turns out to be at $\theta$=18^o, $\phi$=8^o, and $\psi$=5^o, where $\theta$, $\phi$, and $\psi$ define the molecular orientations.