Hi, I am studying interactions between molecular adsorbates on a slab. I placed the molecular adsorbates at various distances away from the slab and optimize the system, after which I calculated the band structures of the system according to the instructions in the manual. For a comparison, I calculate the band structure of the clean slab and the slab+adsorbate.
The band structure I obtained for the clean slab is reasonable.
For the slab+adsorbate, the bands of the adsorbate and the bands of the slab overlap. This overlap occurs even when the adsorbate molecule is very far away from the slab. (~7 angstroms) This is not making much sense to me. I thought that if the adsorbates are very far away, there shouldn't be much interaction with the slab?
Or the band structure calculated for the slab+adsorbate system are superpositions of the slab and adsorbate individually, and doesn't have any physical meaning?
Band structure for adsorbates on a slab
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pop6orn
Band structure for adsorbates on a slab
Last edited by pop6orn on Mon Aug 11, 2008 3:49 am, edited 1 time in total.
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admin
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Band structure for adsorbates on a slab
what was the thickness of your vacuum?
Last edited by admin on Mon Aug 11, 2008 3:02 pm, edited 1 time in total.
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pop6orn
Band structure for adsorbates on a slab
The thickness was more than 15 A.
Last edited by pop6orn on Wed Feb 04, 2009 6:51 am, edited 1 time in total.
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yuxiao_zihan
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Band structure for adsorbates on a slab
What do you mean 'overlap'? Is the hybridization clear, I mean if the bandstructure of the adsorbates is distorted?
Last edited by yuxiao_zihan on Wed Feb 18, 2009 12:16 pm, edited 1 time in total.