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

[MD Simulation]

Thanks for the answer! It's very helpful :)

On Saturday, January 4, 2020 at 11:57:59 AM UTC-5, Ari Paavo Seitsonen 
wrote:
>
> 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.
>
>     Greetings,
>
>        apsi
>
> Le jeu. 2 janv. 2020 à 15:13, MD Simulation <mdsi... at gmail.com 
> <javascript:>> 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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>>
>
>
> -- 
>
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>   Ari Paavo Seitsonen / Ar... at iki.fi <javascript:> / 
> http://www.iki.fi/~apsi/
>     Ecole Normale Supérieure (ENS), Département de Chimie, Paris
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