[Pw_forum] Orienting Nickel 111-P(3x3) slab surface
elliotsmenkah at yahoo.com
Mon Dec 30 17:28:39 CET 2013
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
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,
> 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:
>> I have a slab surface of nickel 111 with the cubic crystal cell slanted.
>> 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.
>> Tel: +233 243-055-717
>> Alt Email: elliotsmenkah at gmail.com
>> elliotsmenkah at hotmail.com
> Pw_forum mailing list
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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.
Tel: +233 243-055-717
Alt Email: elliotsmenkah at gmail.com
elliotsmenkah at hotmail.com
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