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Author Topic: How to obtain dihydrogenated GNR?  (Read 2584 times)

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Offline narin

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How to obtain dihydrogenated GNR?
« on: November 17, 2015, 20:54 »
Hello
I can easily form GNR with mono hydrogen at the edges with VNL nanoribbon builder. How can I get a GNR with double hydrogen at the edges? Thanks.
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Offline Anders Blom

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Re: How to obtain dihydrogenated GNR?
« Reply #1 on: November 20, 2015, 11:23 »
Easy.
Make the nanoribbon as usual but do not include H atoms
Select the edge C atoms
Use Custom Passivator, set hybridization to sp3 but do NOT check the VSEPR box
Click passivate
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