Computational modeling study reveals sequential growth pathways in aluminum nitride nanoclusters, highlighting a structural transition from planar rings to bulk configurations.
The growth of AlnNn (n = 2–9) clusters is evaluated by using density functional theory (DFT) to determine the growth pathway of AlnNn (n = 2–9) clusters. Fukui function was adopted to confirm the active spots of these structures, furthermore, the formation ways of AlnNn (n = 2–9) reactant clusters can be divided into three types. Based on the results of transition state search and equilibrium constant calculations, the growth pathway of AlnNn (n = 2–9) clusters can be identified as follows: AlN(plane) → Al2N2(plane) → Al3N3(plane) → Al4N4(plane) → Al5N5(bulk) → Al6N6(bulk) → Al7N7(bulk) → Al8N8(bulk) → Al9N9(bulk), the growth mechanism of AlN nano clusters can be explained in detail.
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You-li et al. (2020) studied this question.
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