[ADF-LIST] surface modeling and surface energy of polymer

Pier Philipsen philipse at scm.com
Fri Jan 26 12:11:35 CET 2018

Dear user,

We do not have automatic tools to increase the periodicity.

One possible approach is to start from the (1D periodic) polymer and then simply set (in the GUI) the periodicity to “slab”. You can play around with the second lattice vector, till you get something looking ‘reasonable’. Then you can optimize the resulting slab geometry, including lattice optimization. Most likely you want to use a dispersion correction, so something like pbe-d3.

At the moment I do not have a clear understanding about how to calculate the surface energy of polymers. 

Best regards, Pier


> Op 26 jan. 2018, om 04:08 heeft 黄旭炜 <huangxw at ncepu.edu.cn> het volgende geschreven:
> 
> Hello colleagues,
>  
> I am processing on the surface properties of polymer. But in ADF I can only build a surface of crystal.
>  
> I have no idea about how to model the polymer and build a surface to calculate the surface energy.
>  
> Do you have any idea?
>  
> Thanks
>  
> Huang Xuwei
>  
> PhD Candidate
> Beijing Key Lab of High voltage & EMC
> North china electric power university
> Tel: +86-18008373916
>  
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