Dismantlement of ammonia upon interaction with Be ( n ) ( n  ≤ 10) clusters

The interaction of ammonia with Be( n ) (n < 1–10) clusters has been investigated by density functional theory and ab initio calculations. The main conclusion is that, regardless of the size of the Be cluster, neither the structure of ammonia nor that of the Be clusters are preserved due to a systematic dissociation of its N—H bonds and a spontaneous H‐shift toward the available Be atoms. This H migration not only leads to rather stable Be—H bonds, but dramatically enhances the strength of the Be—N bonds as well. Accordingly, the maximum stability is found for the interaction with the beryllium trimer, leading to a complex with three N—Be and three Be—H bonds. Another maximum in stability, although lower than that reached for n = 3, is found for the Be heptamer, since from n = 6, a new N—Be bond is formed, so that complexes from n = 6 to n = 10 are characterized by the formation of a NBe(4) moiety, whose stability reaches a maximum at n = 7. The bonding characteristics of the different species formed are analyzed by means of AIM, NBO, ELF and AdNDP approaches.