Data for M. Pizzochero, K. Čerņevičs, G. Borin Barin, S. Wang, P. Ruffieux, R. Fasel, O. V. Yazyev , 2D Mater. 8, 035025 (2021)
DOI: https://doi.org/10.1088/2053-1583/abf716
URL: https://iopscience.iop.org/article/10.1088/2053-1583/abf716

The following zip file contains three folders corresponding to the experimental, DFT calculations and tight-binding calculations data:

1)Experimental:
-Raw data of the STM and AFM images shown in the four panels (a-d) of Figure 1 of the main text.

2)DFT:
2.1)Input-Files: Pseudopotentials (.psf), siesta FDF input file for structural optimization, electrode, finite and zero bias calculations (.fdf) and README file.
2.2)Optimized-Structures: Structure files (.fdf) of pristine AGNRs with single bite defect and AGNRs with double defect
2.3)Results-Trans+DOS: Output files from DFT calculations for transmission and DOS for N=6..26 AGNRs with and without bite defects. As well as the output files for same (Syn) and opposite (Anti) side double bite defect calculations (A..E). 

3)Tight-binding:
3.1)TB_model_comparison: Calculated transmission files from TB calculations for 4 TB models discussed in the supplementary information for N=9..11 AGNRs with and without a bite defect.
3.2)Trans_DOS_LDOS: Calculated transmission (.dat), DOS (.dat) and LDOS (.eps) for N=7..11 AGNRs with and without bite defect (Hancock TB model)
3.3)Coaxial_bite_defect: Calculated transmission (.dat), DOS (.dat) and atomic system (.pdf) for 13-AGNRs with coaxial bite defects (Hancock TB model)

All numerical calculations were carried out using Siesta v4.1-b4 (DFT) and Kwant 1.4.1. version (TB).