DFT calclulation of Carbonyl groups

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skureshi
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DFT calclulation of Carbonyl groups

#1 Post by skureshi » Tue Jun 20, 2017 9:06 pm

Hello Users,

I want to perform DFT calculations for carbonyl groups (C=O) attached to graphene sheet. How to differentiate double bond in POSCAR file?

Any help appreciated.
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admin
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Re: DFT calclulation of Carbonyl groups

#2 Post by admin » Wed Jun 21, 2017 7:57 am

The type of bonds formed between atoms depends on the stoichiometry.
All you need to define in POSCAR are atomic coordinates.
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