[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

[Hongsheng Zhao]

On 04/26/2011 08:36 AM, Laurence Marks wrote:
> This is the exception, but then this is not "saturating" this is
> calculating the thermodynamics of wet/hydrogenated graphene.
> Saturating is, for instance, calculating a silicon surface and
> terminating with hydrogen to model the bulk rather than using a big,
> centro-symmetric slab.
But, in my mind, some times, people use a big slab with

hydrogen to terminating the dangling bond.



-- 
Hongsheng Zhao<zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China