Mechanical Properties of Cubene Crystals.

Abstract

The fullerene family, whose most popular members are the spherical C and C molecules, has recently added a new member, the cube-shaped carbon molecule C called a cubene. A molecular crystal based on fullerenes is called fullerite. In this work, based on relaxational molecular dynamics, two fullerites based on cubenes are described for the first time, one of which belongs to the cubic system, and the other to the triclinic system. Potential energy per atom, elastic constants, and mechanical stress components are calculated as functions of lattice strain. It has been established that the cubic cubene crystal is metastable, while the triclinic crystal is presumably the crystalline phase in the ground state (the potential energies per atom for these two structures are −0.0452 and −0.0480 eV, respectively).The cubic phase has a lower density than the monoclinic one (volumes per cubene are 101 and 97.7 Å). The elastic constants for the monoclinic phase are approximately 4% higher than those for the cubic phase. The presented results are the first step in studying the physical and mechanical properties of C fullerite, which may have potential for hydrogen storage and other applications. In the future, the influence of temperature on the properties of cubenes will be analyzed.