[Pw_forum] Orienting Nickel 111-P(3x3) slab surface

[Elliot Menkah]

Dear Apsi,

I might be getting the description wrong but what I want to do is to 
place an adsorbate(Carbon monoxide) on the surface and run a calculation 
to get the energy involved.

And the literature I have seen, which is guiding me, has the crystal 
cell looking perfectly like a well-oriented-vertical-standing cell (I do 
hope you understand).

I have attached a png file of the surface i have.

But do I need to do something about the way a cell looks before I place 
adsorbates on a surface to run calculations on them please.

Literature: Density functional theory study of the effect of alloying 
additions on sulfur adsorption on nickel surfaces.
Authors : Oleksaandr I. Malyi, Ping Wu
Applied Science 264(2013) 320-328

Thank you,

Happy Holidays,

Regards,

Elliot
On 12/30/2013 03:36 PM, Ari P Seitsonen wrote:
> Dear Elliot,
>
>     Sorry, but what do you mean with "straight"? I could not open the
> picture, it was apparently an absolute path. Do you mean that you want it
> to be aligned along the z axis?
>
>     If you give us a further hint, probably we can help you.
>
>       Greetings from Zurich,
>
>          apsi
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>     Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>     Physikalisch-Chemisches Institut der Universitaet Zuerich
>     Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935
>
>
> On Mon, 30 Dec 2013, Elliot Menkah wrote:
>
>> Hello,
>>
>> I have a slab surface of nickel 111 with the cubic crystal cell slanted.
>>
>> nickel-111-3x3surf.png
>>
>> Can i make it sit straight?
>>
>> I want to orient it to sit straight.
>>
>> How do i do that please?
>>
>> Thank you.
>>
>> Happy Holidays
>>
>> Thank you.
>>
>> -- 
>> Elliot S. Menkah
>> Research Student - Computational Chemistry/ Computational Material Science
>> Theoretical and Computational Chemistry
>> Dept. of Chemistry
>> Kwame Nkrumah UNiversity of Sci. and Tech.
>> Kumasi
>> Ghana
>>
>> Tel: +233 243-055-717
>>
>> Alt Email: elliotsmenkah at gmail.com
>>             elliotsmenkah at hotmail.com
>>
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-- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
            elliotsmenkah at hotmail.com

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