The geometric structure (a), energy band, (b) and partial density of states (c) for a ZGNR saturated with hydrogen atoms. Here, the spin polarization is not considered. The corresponding results with the spin polarization calculations are shown in (d)–(f), respectively. The spin density is also given in (d). The geometric structure and spin density (g), energy bands (h), and partial density of states (i) are for the corresponding GNR with the Klein boundary. The supercell geometry adopted in our calculations are indicated by a dashed box in (a), (d), and (g). Here, the ribbon has a width with six chains of the carbon atoms.
The geometric structure and spin density (a), energy band, (b) and partial density of states (c) for a ZGNR saturated by boron atoms. Similarly, (d)-(f) are for a ZGNR saturated by nitrogen atoms and (g)-(i) for a ZGNR saturated by oxygen atoms.
The geometric structure and spin density of the ZGNR adsorbed with carbon atoms randomly in its one side. The short zigzag chains with length of three (a), four (b), and five (c) times that of the lattice constant are separated by the adsorbing carbon atoms, respectively.
The KGNR structure (a), and KGNR with hydrogen saturation (b) before geometry optimization. After geometry optimization, the geometric structure of (b) transforms into the one of (c). When the adsorbing hydrogen atoms are moved and extra carbon atoms are adsorbed, the geometric structure of (c) is changed into the one of (d) after geometry optimization, which has a pentagon-heptagon boundary.
(a) The label of bond lengths and bond angles for the pentagon-heptagon boundary. (b) The band structure of the GNR with the pentagon-heptagon boundary.
The total energy difference between the ferromagnetic and antiferromagnetic coupling and local magnetic moment of KGNRs with different widths.
Comparison of bond angles with other calculations for GNRs with pentagon-heptagon boundary.
Comparison of bond lengths with other calculations for GNRs with pentagon-heptagon boundary.
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