[Pw_forum] question about hybridized atoms

[yelena]

Thank you for the answer.
So structure like in Zhang et al. PNAS 2015 112 (8) 2372-2377 can't be 
modeled like that?
Maybe I didn't understand a way this structure is made.
Thank you!


On 2015-06-16 16:53, Axel Kohlmeyer wrote:
> On Tue, Jun 16, 2015 at 10:47 AM, yelena <yelena at ipb.ac.rs> wrote:
>> Dear All,
>> I wanted to model structure with sp2 and sp3-hybridized carbon 
>> atoms.
>> So to do that, i need to put 2 types of carbons in my pw input, lets
>
> no you don't. in quantum mechanical calculations hybridization is not
> an input parameter but an interpretation of the result.
>
>> call them C1 and C2s. And there I have to add information about 
>> hybrid
>> orbitals. I am not sure how to do that. Can anyone offer me some 
>> advice
>> or point me in direction to find answer.
>
> find somebody local that know a little bit about quantum chemistry 
> and
> have that person explain this to you. or just talk to your adviser.
>
> axel.
>
>> Thank you!
>> PhD Student
>> J. Pesic
>> Center for Solid State and New Materials
>> Institute of Physics Belgrade,Serbia
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