Magic behavior and bonding nature in hydrogenated aluminum nitride clusters

Abstract Interaction of hydrogen with aluminum nitride clusters have been investigated using the density functional method of Becke's three-parameter hybrid functional with the nonlocal correlation of Lee, Yang, and Parr. Berny structural optimization and frequency analyses are performed with the basis of 6–311 + G (d). Our results show large binding energies of a single hydrogen atom on small AlN clusters and large highest occupied and lowest unoccupied molecular-orbital gaps for (AlN)H, (AlN) 4 H, (AlN) 6 H, (AlN) 7 H, and (AlN) 8 H making these species behave like magic clusters. In general the binding energy of H is found to decrease with an increase in the cluster size. Calculations on two hydrogen atoms on AlN clusters show large binding energies for (AlN) n H 2 with n = 1, 3, 5, and 7, but significant decrease for (AlN) 7 H 2 as compared to (AlN) 7 H. The results confirm the magic behavior of (AlN) 7 H. And the calculations also suggest that hydrogen should be dissociated on (AlN) 3 , (AlN) 5 and (AlN) 6 .