I have a (Si)n core and I want to passivate it with polymeric ligand. How can I determine the size (effective diamater) of the particle if I have the optimized structure? How to determine the diameter of SinHm cluster? I have read in papers that diameter is proportional to no. of Si atoms in the cluster. Is there any empirical relation concerned with the size?
Thank you Arjun. I am actually interested in calculating the effective size from the structural parameters like bond length, bond angles, number of atoms, HOMO-LUMO gaps etc. since I have the optimized structure only and no other experimental data.
Dear Sapna!
You can use single-crystal XRD. As single-crystal X-ray Diffraction is a non-destructive analytical technique which provides detailed information about the internal lattice of crystalline substances, including unit cell dimensions, bond-lengths, bond-angles, and details of site-ordering.
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