Growth pattern and emergence of bulk-like structures in Aluminum Hydride (AlH$_{3})$ nanoclusters

Complex aluminum hydrides, because of their light weight and being hydrogen-rich, have attracted considerable attention as a potential hydrogen storage materials and propellants. In this poster, we will present our computational results exploring the structural evolution and stabilities of neutral and anionic (AlH$_{3})_{\mathrm{n}}$ (n $=$ 2-8) nanoclusters. Using density functional theory based calculations of neutral (AlH$_{3})_{\mathrm{n}}$ (n$=$2-8) clusters, we identified a new prototype, based on the unit cell of $\gamma $-AlH$_{3}$, that forms a template for the growth pattern of higher alanes, n \textgreater 6. Structures containing hexa-coordinated Al atoms dominate this growth pattern. These findings contradict previous studies which predict ring or polymer-like chain structures for AlH$_{3}$ nanoclusters. For anionic (AlH$_{3})_{\mathrm{n}}$ clusters, the preference for structures containing hexa-coordinated Al atoms was observed for clusters n \textgreater 4. The stabilities of these clusters against fragmentation will also be presented and discussed.