  GICs doped with elements containing d and f orbitals have been studied
rarely. We control the distribution and density of intercalated actinide metals
(Th, U and Pu), and consider the effect of changing the distance of two
adjacent carbon layers on the electronic structure so as to infer the physical
properties of such materials under high pressure or high temperature - which is
of great significance in fundamental research. According to band schemas, those
GICs are all metallic. The projected density of states (PDOS) indicates that
the metal atoms first undergo hybridization of its s, p, d, and f orbitals, and
then bond with the carbon's pz orbitals of the nearest-neighbor octagons. The
electron orbital spin up of C and Th is symmetrical with spin down, so there is
no electron spin polarization. However, the s, p, d, and f orbitals of U and Pu
all exhibit electron spin polarization, which leads to the magnetic properties
of the material and make the p orbits of C appear spin polarization around
Fermi level. In addition, these three selected elements are the most commonly
used raw materials in nuclear fission, so such GICs are expected to become
novel nuclear energy storage materials.
