Structural Changes and Electronic Properties of Gamma Irradiated Graphite: An Experimental and Theoretical Study

摘要

In this article, we report the study of commercial carbon soots after being irradiated with a high dose of gamma rays. An industrial gamma beam was used to irradiate the samples at 1 Mgy and a dose of 8.4 kGy/hr. Samples were examined in a high resolution electron microscope. Several structures were observed but the two most important were onion layers with fullerene like structure and graphitic like structure with rotational and traslational displacements. We present Extended Hückel calculations showing that relative rotation of the carbon layers by 10 and 12 degrees basically have the same total energy as the unrotated structure. Therefore, rotation of the layers through those angles will be favored. At the same time, we calculate cohesive energy (Ecoh), energy bands and projected density of states (PDOS) showing that as long as the rotation is induced, the system becomes metallic. At the same time, energy gaps are open in some bands, at certain points of the Brillouin zone, a clear indication that a Peierls effect is present.