Li-functionalized hydroxy cycloparaphenylene nanohoops for reversible H2 physisorption: A DFT study
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This work presents a density functional theory investigation of H2 adsorption on lithium-decorated hydroxyl-functionalized cycloparaphenylene (CPP-OH) nanohoops. The CPP-OH system was first optimized and subsequently coordinated with five and ten Li atoms, yie... ...
