The properties of hydrogenated derivatives of the alkali atom coated clusters C6M6 (M = Li, Na): A density functional study
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文摘

The most stable site for Li and Na in the C6 plane of benzene is above the bridge site of the C–C bond.

C6M6 (M = Li, Na) are favorable for the reversible hydrogen adsorption/desorption under near-ambient conditions.

C6M6 (M = Li, Na) and their hydrogenation structures have considerable stabilities.

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