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Author Topic: Problem in functionalization of rgo  (Read 4265 times)

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Offline hsuya

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Problem in functionalization of rgo
« on: December 19, 2019, 05:33 »
I am trying to functionalize rgo nanosheet with OH group however on performing geometry optimization it is moving away by breaking the bond. Please help. Also my nanosheet looks different from those in reported papers. Is something wrong with my structure?
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Offline hsuya

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Re: Problem in functionalization of rgo
« Reply #1 on: December 19, 2019, 05:34 »
The image for before optimization are here
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Offline hsuya

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Re: Problem in functionalization of rgo
« Reply #2 on: December 19, 2019, 05:34 »
And image for after optimization is here.
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Offline Anders Blom

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Re: Problem in functionalization of rgo
« Reply #3 on: January 8, 2020, 08:50 »
The CP2K/scc DFTB method you use is perhaps not so suitable for this, I would use DFT. And you might need to add van der Waals interactions too.
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