Abstract
Small nanoparticles of III-V compound semiconductors have often been considered to have open-cage structures. However, using first-principles calculations, we report the finding of a structural transition from empty-cage structures for (AlN)${}_{n}$ and (GaN)${}_{n}$ nanoparticles up to $n$ $=$ 34 that we studied, to a filled-cage structure for (InN)${}_{32}$. Further, phosphides and arsenides of Al and In have an early transition to three-dimensional (3D) filled-cage structures. Our results show that a 3D (AlP)${}_{13}$ is strongly magic with high binding energy and large highest occupied--lowest unoccupied molecular orbital gap. But nanoparticles of GaP show a transition from an empty cage for $n$ $=$ 13 to a strongly magic 3D filled cage for $n$ $=$ 32. The latter has a cage of (GaP)${}_{28}$ and a (GaP)${}_{4}$ squashed cube inside, the atoms on which are well connected with the cage. The bonding characteristics and the reason for structural transition are discussed.
Published Version
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