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The calculated results of FeCl3 graphite intercalation compounds show thedetailed features. The stage-1 FeCl3-graphite intercalation compounds presentdiversified electronic properties due to the intercalant. The first-principlescalculations on VASP are utilized to analyze the essential properties, such asthe geometric structures, spatial charge distributions, charge variations, bandstructures and density of states. The density of states displays fullinformation for an explanation of the hybridizations with the specialstructures van Hove singularities on it. The van Hove singularities ingraphite-related systems are very important and can provide full informationfor examining the intercalation effects. The orbital-decomposed density ofstates for C atoms shows that the {\pi} bondings are orthogonal to the sp2bondings and the C-C bondings retain in the intralayer C atoms. The Fe atomsand Cl atoms form the Fe-Cl bondings at some unique energy range, presentingthe multi-orbital hybridizations of [4s, 3dxy, 3dyz, 3dxz, 3dx2-y2, 3dz2]-[3px,3py, 3pz]. For C-Cl and Cl-Cl bonds, the unique van Hove singularities exhibittheir coupling interactions, revealing the multi-orbital hybridizations of[3px, 3py, 3pz]-[ 3px, 3py, 3pz] and [3s, 3px, 3py, 3pz]-[3s, 3px, 3py, 3pz],respectively. The Fe-Cl bondings arise from multi-orbital hybridizations of[4s, 3dxy, 3dyz, 3dxz, 3dx2-y2, 3dz2]-[ 3px, 3py, 3pz]. Due to the bandstructures and density of states, the multi-orbital interactions betweenintercalants and graphene layers dominate in the low-lying energy range. Thecharge transfers per atom (electrons/atom) for C, Fe, Cl are -0.02 e/atom,-0.28 e/atom and +0.46 e/atom, respectively. Thus, the C atoms in graphenelayers present as positive ones after intercalation, i.e., the graphite systemexhibit p-type doping features in agreement with previous study.

Geometric and electronic properties on stage-1 FeCl3-graphite intercalation compounds