I was trying to design a nanocluster of 10 nm diameter using Material studio(MS) software. Due to the lack of the "nm" size option in the material studio, I have used a 50Å (angstrom) radius option available in MS to construct the nanocluster. I was confused when I found 60000 atoms in the generated nanocluster of size 10 nm diameter (100Å). Whether my conversion (nm to Å ) is correct or the Å mentioned in MS is different from my conversion?. I have doubt that a 10 nm-sized nanoparticle will have 60000 atoms in its cluster form. Please help me with this issue.
Thanking you
Hari Prasath
Dear Hari,
to me everything seems fine with your Nanocluster.
The conversion 1 A = 0.1 nm is of course correct. The rest you get from quite simple calculations:
1. The volume of your nanocluster is 4/3*pi*r ~ 524.000 A^3 with r = 50A.
2. Assuming dense packing of the atoms in your cluster (packing factors e.g. 0.68 for bcc (body-centered cubic) or 0.74 for fcc (face-centered cubic) packing) gives you ~350.000 - 390.000 A^3 of the volume occupied by the atoms.
3. Divided by the volume of a single atom, e.g. r(atom) = 1A => V(atom) ~ 4.2 A^3,
yields ~ 80.000 - 90.000 atoms in the cluster with r = 50A.
Thus, your result with 60.000 atoms (maybe you have larger atoms and/or less dense packing) appears absolutely reasonable to me!
Best regards
Johann
I did MD simulation representing via Lammps code for a nanopowder of copper, so I found a 10nm size of nanopowder of copper contain 10300 Atoms. I think a number 60000 atoms of 10nm not correct. You need to check your results.
What is the material that you are using for cluster?
Do you apply PBC or without?
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