Request for Assistance: Converting MoS2 Structure into Onion Shape

[Habib]

Dear colleagues,
I am currently working on creating an onion-shaped model of MoS2. Unfortunately, I am using an outdated version of QuantumATK (2019) that lacks the TubeWrapper addon, which cannot be installed in this version. We have requested the latest version of QuantumATK and expect to have access by late January or February 2025.
In the meantime, could anyone with the necessary expertise and time help convert the attached MoS2 structure into a spherical shape (with diameter of 12 or 15Å) and send me the file? Just a simple spherical ball of MoS2 (single layer) will be more than enough. Or any other suggestions and recommendations?

Your assistance would be greatly appreciated.
Kind Regards
Habib

[Anders Blom]

See https://forum.quantumatk.com/index.php?topic=12074.msg40759, maybe it helps, but  the TubeWrapper doesn't make a sphere, just a tube. I must confess it seems highly unlikely that a spherical ball of MoS2 would be stable at all... For C60 we need to combine 5-rings and 6-rings, and still that corresponds to graphene. Adding the extra layers of Sulphur atoms seems almost impossible. If you are thinking about structures like in https://pubs.acs.org/doi/10.1021/acs.jpcc.7b07784, it seems to me these are nanoparticles rather than fullerene-like structures, i.e. you would just make a large supercell of MoS2 bulk crystal and cut it with a sphere (remove all atoms outside a certain distance from the center). It might then self-organize into the onion-like structure upon thermal annealing with MD.