chemical bond

[cherry]

For a two-probe system, after the geometry optimization, how to estimate if a chemical bonding is formed at the interfaces? Thank you very much.

[zh]

For a two-probe system, after the geometry optimization, how to estimate if a chemical bonding is formed at the interfaces? Thank you very much.

What do you want to estimate? Is it the chemical bonding? If yes, you may examine the Mulliken populations for the atoms at interface and the charge density cross the interface to analysis the chemical bonding. 

[cherry]

Thank you so much for your help. Is there any criterion that we can claim that a chemical bonding is formed at the interface between A and B atoms?

[zh]

No general criterion. You may compare the results of the system under study with those of typical systems: NaCl with highly ionic bonding, Si (typically covalent bonding).

[cherry]

Can we compute the charge density using ATK/VNL? Thank you.

[Anders Blom]

Of course. http://quantumwise.com/documents/manuals/ATK-2008.10/ref.calculateelectrondensity.html