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The adsorption of H2 on B24N24, Al24N24 and B12Al12N24 clusters is studied by density functional theory calculations. Typical candidate isomers of B24N24, Al24N24 and B12Al12N24 are optimized and the lowest-energy structures are determined. H2 adsorption on the three lowest-energy structures is investigated. The results show that H2 is adsorbed on B/Al atoms in the side-on manner and on N atoms in...
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