E molecule and E 4ZGN RH are the total energy of the isolated molecule and pristine 4ZGNRH surface. The spin-dependent electron transport properties are calculated using T ranSIEST A code, adopting the NEGF-DFT method in the spirit of Landauer-Büttiker formalism. For transport calculations, Monkhorst-pack of 1×1×100 k-grid in x, y and z directions is used. The coupling of left/right electrodes to the scattering region is taken into account using self-energies denoted as Σ L,R . The level broadening due to coupling between the scattering region and left/right electrodes is given by