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A DFT study of the hydrogen storage potentials and properties of Na- and Li-doped fullerenes
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文摘
The factors and hydrogen storage potentials of eight Na6C60 and Li6C60 isomers were analyzed based on DFT theory. The interactions between alkalis and fullerenes were illustrated. The influences of temperature and pressure on the stability of the eight isomers were analyzed using standard statistical thermodynamic methods.

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