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
