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Author Topic: Nanotube workfunction  (Read 3428 times)

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Offline ams_nanolab

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Nanotube workfunction
« on: October 19, 2016, 13:43 »
How to simulate workfunction of a CNT using quantumwise?
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Offline Daniele Stradi

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Re: Nanotube workfunction
« Reply #1 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.
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Offline ams_nanolab

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Re: Nanotube workfunction
« Reply #2 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?
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Offline Daniele Stradi

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Re: Nanotube workfunction
« Reply #3 on: October 20, 2016, 11:46 »
yes, it is OK, the nanotube length does not matter.
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Offline ams_nanolab

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Re: Nanotube workfunction
« Reply #4 on: October 20, 2016, 12:02 »
Okay, thanks.
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