Dear all, apologies if the question sounds a bit naive: could anybody recommend (free) software to build the core-shell QD structure for further calculations (not just for drawing an illustration)? Thank you, Aleksey.
Hard to give answer not knowing what Quantum Dots (I assume that what you mean with QD) you are talking about. Almost anything can be a quantum dot. Chemcraft (even its free version - Lite) is quite nice tool for building structures.
I don't know exactly what kind of QD structure you are interested in, but I think that the Atomic Simulation Environment (ASE) toolkit (https://wiki.fysik.dtu.dk/ase/) or the VESTA crystallography visualization package (http://jp-minerals.org/vesta/en/) may have some functionalities that should be helpful for your purpose. The ASE is a python-based program that has some built-in functions to create nanoparticles and other two-dimensional nanostructures. See some examples at https://wiki.fysik.dtu.dk/ase/ase/cluster/cluster.html?highlight=nanoparticles.
In atomic simulation environment (ASE), is there an example code for constructing a core/shell atomic structure for a given composition? I am willing to construct a core/shell model of LiALO2 with oxygen having a core and a shell. Can you kindly provide some inputs?