[QE-users] Carbon Nanotube work function calculation

[John Travers]

Thanks Dominik!
The awin parameter is confusing to me for the 1d and 2d system. For a CNT calculation using unit cell (with large enough vacuum space), is awin the diameter of nanotube?
J. Tong
    On Tuesday, July 7, 2020, 04:37:48 AM EDT, <dv009200 at fh-muenster.de> wrote:  
 
 If your CNT has already enough vacuum space in x and y direction so that
periodic images won't interact which each other you don't need to repeat
your cell in that directions.
This is 'only' a Bachelor thesis but it might help you getting started:
http://web.mit.edu/janetryu/Public/finalthesis.pdf

For the meaning of the input parameters you can check the average.f90 file
normally there is a satisfactorily explanation.

Best regards

Dominik


Dominik Voigt
PhD Student University of Applied Sciences Münster
Department of Physical Chemistry

> Dear All
> I tried to use QE to compute the work function for some metallic single
> wall nanotubes. I studied the workfunction example provided by the QE
> code, and searched in the QE user archives where I found some useful
> descriptions on the calculation of work function, but I am still confused
> with the calculation and the average procedure for the general 1D and 2D
> systems. My specific questions are:
> 1. should I construct a supercell to perform the calculation? For nanotube
> (1D system), assuming that the z-direction is periodic,  should I
> construct a supercell by repeating in one of the other directions (x, or
> y)?
> 2. When performing planar average, I am confused the awin parameter. For
> the supercell, is awin the distance between the two nearest neighboring
> nanobtubes?
> 3. For a 2D system, for example a mono-layer graphene, how do I define
> awin?
> Thank you for your help!
>
> J. Tong
> Master Student, Chemistry DepartmentHenan Normal
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