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First-Principles Study Of Interaction Of Molecular Hydrogen With Li-Doped Carbon Nanotube Peapod Structures, Li Chen, Yiming Zhang, Nikhil Koratkar, Puru Jena, Saroj K. Nayak

Physics Publications

Using first-principles density functional theory based on gradient corrected approach, we have studied interaction of H2 molecule with Li-doped carbon nanotube and nanotube based peapod structures. We find that H2 physisorbs on pure carbon nanotube, which is in agreement with earlier studies, and this binding increases when H2 binds to Li-decorated on carbon nanotube surfaces: the binding is further enhanced with Li atoms deposited on C60 doped nanotube peapod structures. The increase in binding in the latter structures arises due to charge transfer between the nanotube and C60, which further facilitates charge transfer from Li to the nanotube. Encapsulating fullerene …