QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: pun_tri on October 17, 2014, 14:22
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Hi.
I would like to know if there is some tutorial available to help me understand how to use VNL to adsorb an atom or molecule on a nanostructure surface(for example channel region of an armchair GNRFET in my case).
Also if an atom or molecule is not available in VNL database then where can I get it. I was looking for cobaltocene [bis(cyclopentadienyl)cobalt(II)] molecule but could not find it in the database.
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Hi,
As far as i know, if some molecule is not available in database.
You can design it in the builder by taking similar structure or with the individual atoms. Later you have to optimize it for the minimum total energy so that it will act as the desired molecule.
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Hi,
As far as i know, if some molecule is not available in database.
You can design it in the builder by taking similar structure or with the individual atoms. Later you have to optimize it for the minimum total energy so that it will act as the desired molecule.
Can you please also tell about adsorption in VNL?
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In the BUilder, open the surface structure. Drag and drop your molecule configuration from the Stash to the surface structure.
FInally, use the Move toll (http://quantumwise.com/documents/tutorials/latest/BuilderManual/index.html/chap.move.html) or other coordinate tools to place you molecule in the desired position.
If you do not find a configuration in the internal database you can search in some online database, e.g chemspider, and download the correspondent file (usually cif format).
then import it in the Builder form the "Add-> from file" option