A personal opinion: saturating "bonds" with hydrogen is bad science, just as "fixing atoms" is also bad science. These are relics of the days when it was hard to calculate a big system, but 100's (1000's) of atoms are no longer particularly difficult. Do it right.
On Tue, Apr 26, 2011 at 7:07 PM, Hongsheng Zhao <zhaohscas at yahoo.com.cn> wrote: > On 04/26/2011 02:49 AM, Lorenzo Paulatto wrote: >> 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). > Thanks a lot for all the helps from here. > > Regards. > -- > > Hongsheng Zhao<zhaohscas at yahoo.com.cn> > School of Physics and Electrical Information Science, > Ningxia University, Yinchuan 750021, China > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
