First-principle study of structural, electronic, vibrational and magnetic properties of HCN adsorbed graphene doped with Cr, Mn and Fe

- Cr, Mn and Fe doped graphene is more active to adsorb HCN molecule than pristine graphene.
- The conductivity of Fe and Mn doped graphene hardly changes after adsorption HCN molecule.
- The conductivity of Cr doped graphene can be affected significantly due to HCN adsorption.
- The Cr, Mn and Fe may destroy the long range order in graphene.
- Phonon density of states suggests that Cr doped graphene is stable.