[Pw_forum] question about hybridized atoms

[Axel Kohlmeyer]

On Tue, Jun 16, 2015 at 11:14 AM, yelena <yelena at ipb.ac.rs> wrote:
> Thank you for the answer.
> So structure like in Zhang et al. PNAS 2015 112 (8) 2372-2377 can't be
> modeled like that?

i don't know. i have not read that paper and i don't care.

> Maybe I didn't understand a way this structure is made.

that is why i suggested that you rather talk to somebody local and
look for somebody with sufficient experience in quantum mechanical
computations.

axel.


> 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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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.