Investigation of Properties of Mg<sub><i>n</i></sub> Clusters
and Their Hydrogen Storage Mechanism: A Study Based
on DFT and a Global Minimum Optimization Method
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Abstract
The global minimum structures of
Mg<sub><i>n</i></sub> clusters have been determined using
the so-called “kick method”.
With the improved DFT method of B3PW91 functional and Grimme’s
dispersion correction, a series of the most stable structure of Mg<sub><i>n</i></sub> have been found and a novel Mg<sub>9</sub> structure has been located. Subsequently, the chemisorption of hydrogen
onto Mg clusters was systemically studied. Considering the average
adsorption energies and the ratio of Mg and H, we developed a function
that can describe the relation between average adsorption energy and
number of Mg and H atoms. Our results may be helpful in the future
for developing different kinds of gas chemisorption materials
