This is in most cases because there is an error in your lattice parameters
and/or positions. Please send your struct file.
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Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
http://www.numis.northwestern.edu
Corrosion in 4D http://MURI4D.numis.nort
Dear Users
Kindly guide me how to reconstruct Si 100 layer? The Si 100 structure is
attached here with. It has two dangling bonds on both surfaces (Top and
Bottom). My intension is to keep one dangling bond on the top and bottom
surfaces that will be saturated by H addition.
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Kind Regards
Muhamm
Please only send emails to the list.
Your structure is wrong, RMTs of 1.38 for Te and 0.7 for V never occur for
a real material.
When you have the correct structure the core leakage issue will go away.
Finding out what you have done wrong is your job.
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Professor Laurence Marks
Department of M
This is the same that I simplified and symmetized. If you are going to add H
then you need set the space group as P1 (#1) so the H can move freely and not
in a symmetrical path.
Now, if you use my proposed structure then you can put inversion (SG P-1, #2)
and add two H, one on each surface, but
Thank you Pablo
But I am required to connect two Si atoms at the surface to reduce one
dangling bond and then put H or may be H is not needed if both of the
dangling bonds have possibility of omitting. I am reading the paper but
could not understand although Fig. 2 is looking easy to understand. WH
Muhamad,
I do not understand what is what you want to do, if you want to
passivate the dangling bonds then you need two H atoms.
Now, if you want to study how the H atoms move towards the Si surface
then you have a different problem.
Which paper are you talking about?
Muhamad,
We did a adsorption of Au on Montmorillonite;
Density Functional Theory Study of Au n (n 5 1-5) Clusters Supported on
Montmorillonite
International Journal of Quantum Chemistry 2012, 112, 3646-3654
This seems similar to what you are doing.
Pablo
_
Muhammad,
When you move the two Si atoms with the dangling bond towards eachother
you will create a dimer on the surface, no extra passivation by H atoms
is needed, just ensure you make your slab symmetric where possible. If
you google Si recontructions you should find very exact geometrical
As I said, the first structure is F (press f3 in xcrysden and you will see the
primitive cell) the second structure is P (if you press f3 nothing will happen
in xcrysden).
So the P structure is 4x larger.
Sorry, I was wrong with the counting in the last mail, in the F cell you have 4
atoms and
Dear Wien2k users,
We are working on a Nb doped alloy, in which after lstart
(with -8.3 for stopping leakage of 0.22 Ni electron), an warning appears:
there is a leakage of 0.098 electron with no indication of energy level.
Now, whether 0.098 core leakage can be neglected & we c
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