Dear Kumar
There is some sort of misunderstanding here. If you remove one (S or
Cd) atom, you create a (S or Cd) vacancy, which is a point defect and
is not generally referred to as "dangling bond", even if its formation
may involve the creation of internal dangling bonds. First of all
Thank you for your quick response.
To create a dangling bond, I need to remove one atom of Cd (or S) form
periodic CdS system. Is it correct method to create a Dangling bond?
Dr. Sunil Kumar
Ph.D (Chemical Engg. IIT Delhi)
M.Tech (Chemical Engg. IIT Delhi)
B.Tech (Chemical Engg. IET-CSJMU Kanpur)
Dear Kumar
In your attached file there is a correct and fully periodic CdS
zincblend structure. I don't see any dangling bond.
>> I have one more question. Is it sufficient to remove one atom Cd (or S)
form CdS crystal
To obtain what?
i need to modify/regenerate pseudo-potential file
I have carried out some dft simulations as attached file.
Dr. Sunil Kumar
Ph.D (Chemical Engg. IIT Delhi)
M.Tech (Chemical Engg. IIT Delhi)
B.Tech (Chemical Engg. IET-CSJMU Kanpur)
Scientist-C and Assistant Professor
CSIR-National Metallurgical Laboratory Jamshedpur-831007
http://www.nmlindia.org/
Thankyou for your explanation regarding Dangling bond.
I have one more question. Is it sufficient to remove one atom Cd (or S)
form CdS crystal or also i need to modify/regenerate pseudo-potential file
to calculate properties related to Dangling bond during DFT simulation?
thanks
Dr. Sunil Kumar
Dear Tamas and Kumar
only to add a few words to the (very pertinent) Tamas' reply:
1) Semiconductor surfaces can undergoes very complex reconstruction
patterns (the 7x7 Si(111) reconstruction being likely the most famous
case). You will not find complex reconstructions by simply cutting and
Dear Dr. Kumar,
I guess dangling bonds are written about in DFT textbooks of the
physicists' style
(in quantum chemistry, ie. clusters rather than crystals, it is less
of a problem).
The typical problem is that you cut chemical bonds when cleave the
crystal (to get a slab).
In case of bonds
Dear QE developers and Users.
I am struggling to carry out a DFT simulation of CdS with dangling bonds
using Quantum Espresso DFT packages. I am unable to understand the
phenomena of Dangling bond and its implementation in QE DFT simulation. I
would like to request to you all, kindly suggest me
