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Author Topic: Can van der Waals interaction included in the calculation?  (Read 3149 times)

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Offline mldavidhuang

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Can van der Waals interaction included in the calculation?
« on: January 11, 2012, 17:50 »
As van der waals force is dominant in layer graphene system? Dose ATK provide any routine to include van der waals interaction in the calculation? How much will the exclusion of van der waals interaction impact the accuracy of the result?
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Offline zh

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Re: Can van der Waals interaction included in the calculation?
« Reply #1 on: January 13, 2012, 05:55 »
For your first question, it is true that van der waals force is a dominant one for layer interaction of graphene multilayers. The current version does not include the van der waals interaction.  For your last question, you may check the literature for such topic, e.g.,
MRS Bulletin, 35(6), 435-442.
The role of van der Waals interactions in organic adsorbates and organic/inorganic interfaces
http://www.fhi-berlin.mpg.de/th/publications/VdW-interfaces-MRS-2010.pdf
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