<span>Calculations on the structures of MnB<sub>9</sub> clusters and its interaction with H<sub>2</sub></span>
نویسندگان
چکیده
The structures of the MnB9 cluster have been investigated by theoretical calculations. combination genetic algorithm and density functional theory calculations (GA-DFT) find out seventeen minimum structures, including local global structure. can be formed adding an Mn atom into B9 cluster. There is also a strong interaction between H2 molecule resulting in expansion or dissociation H-H bond. This demonstrates potential applicability boron clusters doping manganese field catalyst adsorption.
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ژورنال
عنوان ژورنال: T?p chí Khoa h?c ??i h?c ??ng Tháp
سال: 2023
ISSN: ['0866-7675']
DOI: https://doi.org/10.52714/dthu.12.5.2023.1077