Novel three dimensional topological nodal line semimetallic carbon

摘要: Abstract A new cubic three dimensional carbon phase has been predicted by first-principles calculations. This is constructed triangle graphene sheets, and dubbed as sc-C96. The investigation on its electronic properties indicated that sc-C96 possesses a topological nodal line semimetal state, which protected the combination of time reversal spatial inversion symmetries, negligible spin–orbit interaction. Due to symmetry, Fermi surface constituted circles. From cohesive energy phonon spectra, we find dynamically stable may be easily synthesized polymerizing C96 fullerene molecules at relatively low pressure conditions (∼1 GPa).