Structure, energetics, and bonding of novel potential high energy density materials Rh2(N5)4: A DFT study

- A unique paddle wheel type structure was found for structure of Rh2(N5)4.
- The Rh2(N5)4 compounds may be used as high energy density materials.
- The Rh supplies an electron to the N5 ring, helping to stabilize the N5− ligand.
- Future laboratory synthesis and investigation of Rh2(N5)4 may be desirable.