The investigation of the electronic, and magnetic characteristics of molecule-deposited graphene nanoribbons is carried out with density functional theory (DFT) as implemented in the SIEST A package. The double-ζ polarization (DZP) basis set and Troullier-Martins normconserving pseudopotentials are used to describe the valence electrons and core-valence interactions. The exchange-correlation function is approximated by Perdew-Burke-Ernzerhof's (PBE) representation of generalized gradient approximation (GGA). The geometry is optimized until the atomic forces converge to 0.01 eV Å . We utilize a mesh cutoff of 300Ry and 1 × 1 × 40 k-grid for the electronic structure calculations. A 12Å vacuum is used along the non-periodic directions to avoid the interaction between the periodic replicas. To study the spin-polarized electron transmission through ZGNRs, N 2 , O 2 , N O and N O 2 gas molecules are deposited in three different geometric configurations on the scattering region of 4ZGNRH (the schematic is shown in Figure ). The adsorption energy between the adsorbed molecule and ZGNR was calculated as