Calculations on the structures of MnB9 clusters and its interaction with H2

Abstract

The structures of the MnB₉ cluster have been investigated by the theoretical calculations. The combination of the genetic algorithm and the density functional theory calculations (GA-DFT) find out seventeen minimum structures, including the local minimum structures and the global minimum structure. The MnB₉ cluster can be formed by adding an Mn atom into the B₉ cluster. There is also a strong interaction between the MnB₉ cluster and the H₂ molecule resulting in the expansion or dissociation of the H-H bond. This demonstrates the potential applicability of boron clusters doping manganese in the field of catalyst and adsorption.