dangling bonds
Posted: Sun May 15, 2011 9:13 am
hi,
Is it correct that when dealing with metallic systems, we do not have to passivate dangling bonds of the atoms in the bottom layer in a supercell even when two surfaces are different? Can someone comment on why such a treatment is ok (if it is, in fact). Thanks.
Is it correct that when dealing with metallic systems, we do not have to passivate dangling bonds of the atoms in the bottom layer in a supercell even when two surfaces are different? Can someone comment on why such a treatment is ok (if it is, in fact). Thanks.