||Magnetic properties of two-dimensional hydrocarbon networks of sp2 and sp3 C atoms
Sorimachi, Jun-yaOkada, Susumu
, p.024103 , 2017-07 , American Physical Society
Based on first principles total energy calculations, we investigate geometric, electronic, and spin structures in two-dimensional polyacene-based hydrocarbon networks of sp2 and sp3 C atoms. Polyacenes connecting adjacent sp3 atoms form kagome networks. The networks are stable and retain their covalent topologies up to 2000 K. They possess kagome flatbands at or near the Fermi level, depending on the size and structure of the polyacene adjoining the sp3 C atoms. We find that the spin states of the two-dimensional covalent hydrocarbon network are changeable from antiferromagnetic to ferromagnetic by increasing the length of the sp2 C region.