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Abstract
Based on the experimental studies of La–B 36N 36 cluster (Takeo Oku et al., Diamond Rel. Mater. 11 (2002) 940), first principles calculations using the projector-augmented wave method are performed on La–B 36N 36 cluster. The structure is fully optimized. It is found that the encapsulation of a La atom inside the B 36N 36 cage is energetically favorable, although the interaction between the La atom and the cage is weak. In order to optimize the interactions with the cage, the La atom is shifted off the cage center. The HOMO–LUMO gap is much reduced by doping, and the complex cage carries a magnetic moment of 1.0 μ B.
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