Shedding light on the self-assembly of stable SiC based cage nanostructures: A comprehensive molecular dynamics study

- A recipe to search for the stable SiC cage structures.
- The prediction of a series of self-assembled stable SimCn cage structures.
- Highlighting the role played by the environment-mediated self-assembly.
- The demonstration of “mending” process in a structural transition.
- The demonstration of an oscillatory/cross-over behavior of the HOMO-LUMO gaps.