binding energy
Posted: Sat Dec 31, 2011 11:35 pm
hi,
I am studying different metals in the presence of H.
To calculate H binding energy, I do the following:
binding energy1 = E(supercell+H) - E(supercell) -0.5* H2(molecule)
= -0.3 eV
Now, I am also interested in calculating H binding energy to supercell containing one metal vacancy. In order to do so, I calculate:
binding energy2= E(supercell+vacancy+H)- E(supercell+vacancy)-0.5*H2(molecule).
= -0.6 eV
My question is: can I compare these two binding energy to say that H binds more strongly to the system with one metal vacancy? Is this a fair comparison given the difference in the number of atoms involved?
Thank you.
I am studying different metals in the presence of H.
To calculate H binding energy, I do the following:
binding energy1 = E(supercell+H) - E(supercell) -0.5* H2(molecule)
= -0.3 eV
Now, I am also interested in calculating H binding energy to supercell containing one metal vacancy. In order to do so, I calculate:
binding energy2= E(supercell+vacancy+H)- E(supercell+vacancy)-0.5*H2(molecule).
= -0.6 eV
My question is: can I compare these two binding energy to say that H binds more strongly to the system with one metal vacancy? Is this a fair comparison given the difference in the number of atoms involved?
Thank you.