Geometric and electronic structures of a two-dimensional covalent network of sp2 and sp3 carbon atoms

摘要: Abstract Based on first-principles total-energy calculations, we investigated the geometric, electronic, and spin structures of two-dimensional honeycomb networks polymerized C40. Our calculations showed that C40 possesses two polymeric are statically dynamically stable, retaining their covalent topologies up to 3000 K. The polymers semiconductors with a tiny band gap small dispersion bands near gap, which causes magnetic ordering both ferromagnetic antiferromagnetic states as stable states. In addition polarization, polymer electronic polarity normal network because inhomogeneous charge density arising from arrangement pentagonal hexagonal rings in networks.