[Pw_forum] Bonding nature Na-C

[Barnali Bhattacharya]

Thank you for your quick response. I have performed lowdin charge analysis.
Could you please explain elaborately how can I get information about
bonding nature (covalent or metallic) from charge calculation?

Sincerely
Barnali Bhattacharya
Ph.D student
Assam University

On Tue, Nov 25, 2014 at 7:02 PM, Sanjeev Gupta <physics.skgupta at gmail.com>
wrote:

> Hi,
> you may perform the charge calculation and look insight.
>
> thanks
> sanjeev
>
>
> On Tue, Nov 25, 2014 at 5:17 AM, Barnali Bhattacharya <
> barnalidgbhatt at gmail.com> wrote:
>
>> Dear  QE user,
>>
>> I am doing some calculation with sodium absorbed graphene. I want to see
>>  whether the Na-C bond is more metallic or more covalent. Using QE how
>> can I do it?
>>
>> Could anybody please guide me?
>>
>> Sincerely
>>
>> Barnali  Bhattacharya
>>
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>
>
>
> --
> With Best Regards,
>
> ------------------------------------
> Dr. Sanjeev Kumar Gupta
> Fulbright Post-Doctoral Scholar
> Dept. of Physics
> Michigan Technological University
> 1400 Townsend Drive, Houghton
> MI 49931, USA
> ------------------------------------
>
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