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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 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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