[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?
zhaohscas at yahoo.com.cn
Mon Apr 25 07:06:10 CEST 2011
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?
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China
GnuPG DSA: 0xD108493
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