Stability of GaN nanocages

We report ab initio density functional theory calculations of gallium nitride GaN nanocages that are closed by 6 tetragons. We used structure optimization, total energy and electronic structure calculations to determine the most stable structures that may be obtained in experiments. We find that the relative position of tetragons is the most important factor that determines the energetics, the structural parameters, and the electronic energy gaps. The structures with isolated and ideally buckled tetragons are concluded to be more stable. The size effects due to quantum confinement on the electronic structure are dominated by the electronic states localized on the tetragons. Copyright (c) EPLA, 2013