Dear all,

How can I calculate the contribution of oxygen atom adsorbed on clean boron surface on DOS of O/B(001) slab, I calculate the DOS of clean Boron, O atom and O/B(001) slab usin Dmol3. and is there any possible to know the exact orbitals of boron and oxygen on the DOS curve of O/B(001) ?

any help would be appreciate

Thanks

Niveen