Abstract
The new structure for B 8 N 8 nanocage was revealed. This structure is completely different from the known structure. The structural properties of investigated structures were investigated and compared with each other. The new structure of B 8 N 8 nanocage was characterized by IR and NMR spectrum. The size of known and new structure of B 8 N 8 nanocage was determined as 42.63 and 43.80 nm, respectively. Electronic properties of structure of BN nanocage are investigated. Finally, hydrogen storage capacity is investigated and it can be said that the DOE target may be reached by the new structure of B 8 N 8 nanocage.
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