I deal with nanoclusters. I am new user of Materials Studio. CASTEP doesn't work if we do not make a crystal. I tried to make a spherical nanocluster of 1 nm size. I had given the coordinates of an optimized cluster and took that as an initial active structure, then built the crystal cubic only. I could run the geometry optimization using CASTEP module with that system. Then for generating artificial periodicity in the system I tried to create a supercell. But I could not understand the fundamental behind this supercell approach clearly. While building the crystal from initial structure I found the simple cubic arrangement contains the initial structure at each vertex. In the supercell how the cell arrangement was, I could not visualize and understand. How to account for the lattice parameters? Could anyone clear my situation?
how to build a nanocluster with a desired shape, you can use materials studio itself, you may did that, you start from a bulk structure ---> build---> nanocluster---> choose spherical with desired radius or any other shape.
to run CASTEP, you do what you did, i.e. isolated molecule in a cubic box. to run periodic boundary calculations, you can't build a supercell and displace your clusters to where you desire, you need to predict the crystal structure of your cluster , this is not a straightforward task, for quick and rough results you can use materials studio using polymorph module to predict the crystal structure of your nanocluster, it can give you an initial thought of what the crystal structure of your nanocluster may looks like and how many clusters in the unitcell and so on, for more accurate crystal structure prediction methods you may think of something like USPEX, I remember it has interface with a couple of DFT softwares like VASP, QE, ... I am not sure about materials studio,
Hi Sufian,
Thank you for quick response and meaningful suggestion. Gaussview also provides the option of PBC.Could you share something regarding that?
I used Material Studio via Dmol3 code. Because this code can use for periodic and non-periodic systems.
https://in.mathworks.com/matlabcentral/fileexchange/33449-cluster-generator
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