[CP2K-user] [CP2K:12708] Re: ML = monolayer?

Ari Paavo Seitsonen ari.p.... at gmail.com
Sat Jan 4 16:57:43 UTC 2020

Dear MD,

  The most frequent definition that I find is that a full mono-layer, or "1
ML", corresponds to
  i) in the case of small, so atomic or small molecules, one adsorbate per
one unique surface atom of the substrate,
 ii) in the case of large adsorbates, much larger than the distance between
individual, unique atoms on the substrate, the full coverage, or the
highest attainable.

  To clarify the situation i), for example on the reduced rutile (110)
surface like TiO2(110) there are two kinds of Ti atoms in the outer-most
layer of a single unit cell: The 1f-cus-Ti (or, 5f-Ti, for five-fold
coordinated, versus "one-fold coordinatively under-coordinated site") and
2f-cus-Ti ("4f-Ti"). The coverage 1 ML corresponds that only one kind of
those atoms are all covered with the substrate, whereas the coverage 2 ML
would correspond to both the 1f- and 2f-cus-Ti would be covered.

  This is what I have gained over the years... But grosso modo, there is no
"mathematical definition" like would be a surface density expressed in
adsorbate per unit length squared. And if one goes to multi-layers one
starts to get values beyond 1 ML, for example 2 ML, one could form
irregular islands etc.



Le jeu. 2 janv. 2020 à 15:13, MD Simulation <mdsimula... at gmail.com> a
écrit :

> Nope, it definitely stands for "monolayer".  I believe it has something to
> do with the number of possible occupation sites on slab surface but I'm not
> sure how to calculate it.
> On Wednesday, January 1, 2020 at 5:46:06 PM UTC-5, Travis wrote:
>> Hi,
>> Probably machine learning if you're reading relatively recent papers.
>> -T
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  Ari Paavo Seitsonen / Ari.P.... at iki.fi / http://www.iki.fi/~apsi/
    Ecole Normale Supérieure (ENS), Département de Chimie, Paris
    Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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