Journal
CHEMPHYSCHEM
Volume 15, Issue 1, Pages 126-131Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201300830
Keywords
density functional calculations; hydrogen storage; nanocages; nanostructures; phthalocyanines
Funding
- National Grand Fundamental Research 973 Program of China [2010CB631301]
- National Natural Science Foundation of China [NSFC-21173007, 11274023]
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Phthalocyanine (Pc) molecules are well-known flexible structural units for 1D nanotubes and 2D nanosheets. First-principles calculations combined with grand canonical Monte Carlo simulations are used to obtain the geometries, electronic structures, optical properties, and hydrogen-storage capacities of nanocages consisting of six Pc molecules with six Mg or Ca atoms. The primitive Pc cage has T-h symmetry with twofold degeneracy in the highest occupied molecular orbital (HOMO), and threefold degeneracy in the lowest unoccupied molecular orbital (LUMO); the corresponding HOMO-LUMO gap is found to be 0.97 eV. The MgPc and CaPc cages have O-h symmetry with a HOMO-LUMO gap of 1.24 and 1.13 eV, respectively. Optical absorption spectra suggest that the Pc-based cages can absorb infrared light, which is different from the visible-light absorption in Pc molecules. We further show that the excess uptake of hydrogen on MgPc and CaPc cages at 298 K and 100 bar (1 bar=0.1 MPa) is about 3.49 and 4.74 wt%, respectively. The present study provides new insight into Pc-based nanostructures with potential applications.
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