Dear All, This issues is somehow not so pertained to the PWSCF, but a gerneral DFT modelling problem, sorry for this request on this list.
We all know that the H atoms is often used to saturate the dangling bonds in the system's edge, say, for graphene nanoribbon. My issue is: as far as the passivation results is concerned, adding 2 atoms is equivalent to introduce a double bond between the two adjacent ions in the system, am I right? If so, Should we use a double bond or 2 H atoms to saturate the system? Regards. -- Hongsheng Zhao <zhaohscas at yahoo.com.cn> School of Physics and Electrical Information Science, Ningxia University, Yinchuan 750021, China GnuPG DSA: 0xD108493 2011-4-25
