[Pw_forum] Should we use a double bond or 2 H atoms to saturate the system?

Laurence Marks L-marks at northwestern.edu
Tue Apr 26 14:36:30 CEST 2011

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 & Université Paris 6
> phone: +33 (0)1 44275 084 / skype: paulatz
> www:   http://www-int.impmc.upmc.fr/~paulatto/
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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
Research is to see what everybody else has seen, and to think what
nobody else has thought
Albert Szent-Gyorgi

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