Ab-initio study of three dimensional polymers of C60


Three-dimensional (3D) C60 polymers represent a new allotropic form of carbon which has been attracting the interest of the scientific community in the last few years because of superhard or potentially superconductive properties envisaged from theoretical calculations and experimental data on poorly crystallized samples of a 3D polymer. Very recently, Yamanaka et al. (Phys. Rev. Lett. 96, p 76602, 2006) succeeded in isolating a single crystal of a 3D polymeric phase synthesized by compressing the 2D orthorhombic polymer at 15 GPa and 600°C. X-ray diffraction allows assigning the crystal symmetry of the Immm space group. However, the 3D polymer shows a non-metallic behavior in the electrical conductivity measurements which is in contrast with ab-initio calculations performed on all the Immm 3D polymer proposed so far. In this work we have investigated by ab-initio calculations several possible forms of 3D polymer of Immm space group and we found an anti-ferromagnetic insulating phase suitable to reproduce the structural and the electrical experimental data by Yamanaka et al.

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