Geometric and Electronic Structures of Two-Dimensional Networks of Fused C 36 Fullerenes

摘要: We theoretically designed layered materials with nanometer thickness by assembling C36 fullerenes D6h symmetry based on first-principles total-energy calculations within the framework of density functional theory. Our show three possible network topologies derived from fused depending lateral lattice constant, possessing both static and kinetic stabilities. The electronic structures these are semiconducting or metallic their topologies. found small dispersion bands near fundamental gap systems, resulting segmentation π strained bonds four-fold coordinated C atoms. By injecting holes into valence under a normal electric field, sheets exhibit spin polarization magnetic moment approximately 2 μB/nm2.