. 2020 Jul 24;10(46):27805–27814. doi: 10.1039/d0ra03251d

The calculated average of M–N and M–Ga bond distances, average of bond angles (A₁, A₂ and A₃), binding energies of pristine and M (M = Ti and Cr) doped GaNNSs and Hirshfeld charge values of M atoms.

Configurations	Bond distances (Å)	Bond angle (°)	Binding energies (kcal mol⁻¹)	Q (e)
GaNNS	1.862	118.2	—	—
Ti_Ga-GaNNS	1.913	120.0	−330.5	0.30
Ti_N-GaNNS	2.838	83.1	−236.1	0.26
Cr_Ga-GaNNS	1.883	119.9	−246.9	0.43
Cr_N-GaNNS	2.505	87.1	−61.6	0.28

The calculated average of M–N and M–Ga bond distances, average of bond angles (A1, A2 and A3), binding energies of pristine and M (M = Ti and Cr) doped GaNNSs and Hirshfeld charge values of M atoms.