I have N-doped graphene electrode and wondering how the charge is updated based on electronegativity and hardness of C and N? OR How can I specify the hardness and electronegativity in LAMMPS input file? The total electronic energy is written in terms of the atomic electronegativities χi and hardnesses Hi as χiqi +1/2Hiq 2 i +Jcoul, where Jcoul is the total electrostatic interaction energy between atoms.
I have N-doped graphene electrode and wondering how the charge is updated based on electronegativity and hardness of C and N? OR How can I specify the hardness and electronegativity in LAMMPS input file? The total electronic energy is written in terms of the atomic electronegativities χi and hardnesses Hi as χiqi +1/2Hiq 2 i +Jcoul, where Jcoul is the total electrostatic interaction energy between atoms.