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

[Lorenzo Paulatto]

In data 26 aprile 2011 alle ore 14:15:36, Hongsheng Zhao  
<zhaohscas at yahoo.com.cn> ha scritto:
> ---------
> The carbon atoms at the edges are saturated with H atoms.
> ----------
>
> So, according to the above description, what should I revise the input
> file in order to saturating the edges with H atoms?

Dear Hongsheng Zhao,
there are many ways to saturate the bonds, and not all of them actually  
make sense in experimental conditions. The matter is discussed quite in  
depth in Phys. Rev. Lett. 101, 096402 (2008).

best regards

-- 
Lorenzo Paulatto
post-doc @ IMPMC/UPMC - Université Paris 6
phone: +33 (0)1 44 27 74 89
www:   http://www-int.impmc.upmc.fr/~paulatto/

previously (take note of the change!):
phd student @ SISSA  &  DEMOCRITOS (Trieste)
phone: +39 040 3787 511
www:   http://people.sissa.it/~paulatto/