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.
On Tue, Apr 26, 2011 at 7:33 AM, Lorenzo Paulatto <Lorenzo.Paulatto at impmc.upmc.fr> wrote: > On Tue, 26 Apr 2011 14:29:23 +0200, Laurence Marks > <L-marks at northwestern.edu> wrote: >> 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. > > yet, if you study graphene nano-ribbons, the saturating hydrogens are > actually there > > > -- > Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 > phone: +33 (0)1 44275 084 / skype: paulatz > www: ? http://www-int.impmc.upmc.fr/~paulatto/ > mail: ?23-24/4?16 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05 > _______________________________________________ > 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