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.
dangling bonds
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apple
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dangling bonds
Last edited by apple on Sun May 15, 2011 9:13 am, edited 1 time in total.
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admin
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dangling bonds
there are no 'dangling bonds' on metals surfaces. For non-symmetric slabs, please
simply set IDIPOL= 3; LDIPOL=.True. to account for the dipole moment across the slab
simply set IDIPOL= 3; LDIPOL=.True. to account for the dipole moment across the slab
Last edited by admin on Thu May 26, 2011 4:33 pm, edited 1 time in total.