Stability of GaN nanocages
Physics Department, Gebze Institute of Technology - Gebze, 41400 Kocaeli, Turkey
Received: 11 April 2013
Accepted: 3 July 2013
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.
PACS: 61.48.-c – Structure of fullerenes and related hollow and planar molecular structures / 73.61.Wp – Fullerenes and related materials / 81.05.Zx – New materials: theory, design, and fabrication
© EPLA, 2013