Geometric and electronic structures of a two-dimensional covalent network of sp 2 and sp 3 carbon atoms

摘要

AbstractBased on first-principles total-energy calculations, we investigated the geometric, electronic, and spin structures of two-dimensional honeycomb networks of polymerized C40. Our calculations showed that the polymerized C40possesses two polymeric structures that are statically and dynamically stable, retaining their covalent topologies up to 3000K. The C40polymers are semiconductors with a tiny band gap and small dispersion bands near the gap, which causes the magnetic ordering of both ferromagnetic and antiferromagnetic states as their stable states. In addition to spin polarization, the C40polymer possesses the electronic polarity normal to the two-dimensional covalent network because of the inhomogeneous charge density arising from the arrangement of pentagonal and hexagonal rings in the networks.Graphical AbstractDisplay OmittedHighlights?C40 polymers are sp2 and sp3 hybrid network.?C40 polymers possess spin polarization on sp2 C.?C40 polymers possess electric polarity normal to the layer.]]>