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

Phan Trung Cang1, Ho Sy Linh2, Nguyen Minh Thao3,4,5, , Ho Sy Thang6, Bui Tho Thanh4
1 IT and Lab Center, Dong Thap University, Vietnam
2 Faculty of Natural Sciences Teacher Education, Dong Thap University, Vietnam
3 Research Affairs Office, Dong Thap University, Vietnam
4 Faculty of Chemistry, University of Science, Vietnam National University Ho Chi Minh city, Vietnam
5 Vietnam National University Ho Chi Minh city, Vietnam
6 Graduate Studies Office, Dong Thap University, Vietnam

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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.

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