QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: cherry on September 12, 2009, 16:31

Title: chemical bond
Post by: cherry on September 12, 2009, 16:31

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.

Title: Re: chemical bond
Post by: zh on September 13, 2009, 10:36

Quote from: cherry on September 12, 2009, 16:31

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. 

Title: Re: chemical bond
Post by: cherry on September 13, 2009, 19:53

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?

Title: Re: chemical bond
Post by: zh on September 14, 2009, 06:54

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).

Title: Re: chemical bond
Post by: cherry on September 15, 2009, 16:23

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

Title: Re: chemical bond
Post by: Anders Blom on September 15, 2009, 20:33

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