Formation of a bi-rhodium boron tube Rh2B18 and its great CO2 capture ability KU Leuven
The geometries, bonding and abilities for CO2 capture of the doubly rhodium-doped boron cluster Rh2B18 are presented. DFT calculations using the TPSSh functional show that the doubly doped Rh2B18 is stable in a high symmetry shape (D9d) in which two Rh dopants are vertically and oppositely coordinated to nonagonal faces of a (2 × 9) double ring B18 tube, having the form of a teetotum toy. Bonding of the tube is analysed using different schemes ...