Structural Evolution of AlN Nanoclusters and the Elemental Chemisorption Characteristics: Atomistic Insight

A theoretical insight into the structural evolution of AlN atomic clusters and the chemisorption of several common alloying elements on a large cluster has been performed in the framework of state-of-the-art density functional theory calculations. We report the findings that the longitudinal growth takes precedence during the early stage of structural evolution of small AlN clusters, when the longitudinal dimension becomes stable, the AlN cluster proceeds with cross-growth and blossoms into the large-size Al(60)N(60). Upon the growth of clusters, the structures tend to become well-knit gradually. As for the evolution of electronic structures of AlN clusters through the HSE06 calculations, the density of states curves become more and more nondiscrete with the atomic structures evolving from small to large size and tend to resemble that of the Wurtzite AlN. The chemisorption characteristics of the large Al(60)N(60) cluster towards different elements such as Al, N, Fe and Cu are also theoretically unveiled, in which it is interestingly found that the N and Cu atoms are likely to be adsorbed similarly at the growth edge position of the Al(60)N(60) cluster and the density of states curves of these two chemisorption systems near the Fermi level also show some interesting similarities.