Figure 1

(Color online) Schematics of the molecular device considered in the calculation of ZGNR. The whole device is composed of scattering region and two electrodes containing the corresponding pristine ZGNRs. The SW defects are highlighted by yellow atoms (a) ZGNR with symmetric SW defects, some C-C bond lengths and angles are shown by (c); (b) ZGNR with asymmetric SW defects, while some C-C bond lengths and angles are shown by (d).