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Author Topic: Work Function of CNT and GNR  (Read 3810 times)

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Offline jai

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Work Function of CNT and GNR
« on: January 26, 2012, 08:49 »
Dear all,
How to calculate the work functions of CNT, GNR in 11.8.2?
Thanks!
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Offline kstokbro

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Re: Work Function of CNT and GNR
« Reply #1 on: January 26, 2012, 11:28 »
see the tutorial: http://www.quantumwise.com/publications/tutorials/mini-tutorials/134

Basically you must use the multigridsolver and set a dirichlet boundary condition on the cell face of the vacuum region.
Then the workfunction is given by the fermi level.

Alternatively you visualize the electrostatic potential and read the value of the electro-static potential in the vacuum region.
W = E_vacuum - E_fermi
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Offline jai

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Re: Work Function of CNT and GNR
« Reply #2 on: January 31, 2012, 07:18 »
Thank You sir..
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