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Work Function of graphene
Date: 2018/05/24 03:07
Name: Renato

Dear OpenMX developers and users,

I would like to obtain the average potential energy(to get the vacuum level) to calculate the work function of a graphene sheet and a metallic nanoribbon.

In this case, have I to include ghost atoms?

If, yes, would the procedure be create two fictitious layers one above and another below to the real layer (as a trilayer graphene)?

Ex:
[Layer1(fictitious)] 3\AA\ [layer2(real)] 3\AA\ [layer3 (fictitious)]

where 3 \AA\ is the separation between the layers.

For the nanoribbon, should I proceed in the same way?

Thanks in advance!
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Re: Work Function of graphene ( No.1 )
Date: 2018/05/24 16:35
Name: Naoya Yamaguchi

Hi,

Your approach sounds appropriate, and I think the following thread might help you:
http://www.openmx-square.org/forum/patio.cgi?mode=view&no=2305

Regards,
Naoya Yamaguchi
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Re: Work Function of graphene ( No.2 )
Date: 2018/05/26 00:02
Name: Renato

Dear Naoya Yamaguchi,

Thank you for all your assistance!

I really appreciate your help in resolving the problem.

Regards,
Renato
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