QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: syakirah on April 21, 2016, 10:17

Title: bond length of Carbon bond in graphene using DFT
Post by: syakirah on April 21, 2016, 10:17

I would like to ask how to find the bond length of Carbon-Carbon bond in graphene when simulate with DFT. Thank you.

Title: Re: bond length of Carbon bond in graphene using DFT
Post by: zh on April 22, 2016, 10:41

Once your know the atomic positions (cartesian), you may calculate the atom distance between two atoms quickly by the python script.

Title: Re: bond length of Carbon bond in graphene using DFT
Post by: syakirah on April 22, 2016, 10:55

okay, thank you for your reply.  :)

Title: Re: bond length of Carbon bond in graphene using DFT
Post by: syakirah on April 26, 2016, 04:23

where can i find the phyton script?

Title: Re: bond length of Carbon bond in graphene using DFT
Post by: Jess Wellendorff on April 26, 2016, 08:25

You can also simply visualize your configuration in the VNL Viewer, and then use the mouse to "hover" over the relevant bond(s). A dialog box will then show you the bond length.

Title: Re: bond length of Carbon bond in graphene using DFT
Post by: syakirah on April 27, 2016, 06:12

okay, thank you for the reply.

Title: Re: bond length of Carbon bond in graphene using DFT
Post by: Shan on April 28, 2016, 09:16

use "Z-matrix" option that appears in the "Coordinate tools" of Builder. click on the two atoms between which you want to calculate the bond length holding ctrl button.