Mr. Kuznetsov,

You have not provided information about the structural peculiarities of your quantum dots. Are they periodic or there is a level of non - periodicity? Have you any information about mean value displacements? Looking on the chemical composition I can assume that you have reflected in mind a pyramidal shape quantum dots?! Or you need input to spherical QDs? Because of it can be taken the experimental lattice parameter for CdS and CdSe given in [Ref. 1] along with the deviations obtained by quantum chemical computations (they are also shown) to create a pyramidal shape model. Or you have taken into consideration A Cd-layer and Se-layer, usially havng distances of 2.3 - 2.4A

Generally, for cubic models you can use MaterialsStudio package. It is free of charge available at www.

[Ref. 1] M. Schowalter,A. Rosenauer, J.Titantah, D. Lamoen, Computation and parametrization of the temperature dependence of Debye–Waller factors for group IV, III–V and II–VI semiconductors, Acta Cryst. (2009). A65, 5–17

1) I doubt MStudio is free of charge (since I am license administrator for our group). 2) you can build your structure using VESTA package for example. for geometry check this paper: http://chem.chem.rochester.edu/~prezhdo_group/images/Papers_14/ccr.pdf . conversion between coordinate formats: http://openbabel.org/wiki/Main_Page . which package do you want to use to run your calculation?

you can use this link to obtain  Zn33S33 https://materialsproject.org/ then  use VESTA for geometry check. alternatively, from the same link you can obtain the POSCAR file and view it in AFLOW

Dear Dr. Ivanova,

thank you for your reply and for pointing out the moments which I missed: for my calculations I will need structures for spherical QDs, without any periodicity, calculations will be performed using Gaussian package.

Best regards,

Aleksey.

Dear Dr. Chovan,

thank you for your response! I am going to use the Gaussian package for my calculations.

With best regards,

Aleksey.

Dear Dr. Sifuna,

thank you for your helpful response!

With best regards,

Aleksey.

Aleksey did you manage to get/edit coordinates of your system?  You can use GaussView to edit your structure and setup calculation (input file) to run with Gaussian and also visualize the results. Gaussview will also convert coordinates for you, so you are OK to go with *pdb file as an input coordinates.

See the CIF for entry 9016056 on this page for CdSe

http://www.crystallography.net/cod/result.php

Could anyone please help me how do I make surface plot?

Kamrun Nahar Fatema What kind of surface plot?

Dear Aleksey,

Avogadro software allows to construct such nanoparticles. You just need to import the cif file (file->import->crystal) and, through build->slab .. constructed in few minutes!

Regards,

Aleksandra

Alexandra Siklitskaya, thank you! :-)