QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on October 19, 2016, 13:43

Title: Nanotube workfunction
Post by: ams_nanolab on October 19, 2016, 13:43

How to simulate workfunction of a CNT using quantumwise?

Title: Re: Nanotube workfunction
Post by: Daniele Stradi on October 19, 2016, 15:00

I guess one the general principles are the same as those for the calculation of the work function for slabs:

http://docs.quantumwise.com/tutorials/work_function_ag_100/work_function_ag_100.html?highlight=work%20function

with the periodic direction of the nanotube being either along A or B.

Title: Re: Nanotube workfunction
Post by: ams_nanolab on October 20, 2016, 10:52

Is it okay to do it for a unit nano tube (ring) or it has to be a large supercell?

Title: Re: Nanotube workfunction
Post by: Daniele Stradi on October 20, 2016, 11:46

yes, it is OK, the nanotube length does not matter.

Title: Re: Nanotube workfunction
Post by: ams_nanolab on October 20, 2016, 12:02

Okay, thanks.