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Dr. Guizhi Zhu, Dr. Yawei Li, Dr. Kun Lü and Prof. Qiang Sun Phthalocyanine-Based Organometallic Nanocages: Properties and Gas Storage ChemPhysChem 15

Version of Record online: 29 NOV 2013 | DOI: 10.1002/cphc.201300830

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Cage fight! In contrast to phthalocyanine (Pc)-based 1D nanotubes and 2D nanosheets, Pc-based 0D nanocages have not been studied intensely. First-principles calculations combined with grand canonical Monte Carlo simulations for the geometries, stabilities, electronic structures, optical properties, and hydrogen-storage capacities of Pc-based nanocages are presented. This study provides new insight into Pc-based nanostructures with potential applications.

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