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Dismantlement of ammonia upon interaction with Be n ( n ≤ 10) clusters
Author(s) -
Yáñez Manuel,
OrtízChi Filiberto,
Merino Gabriel,
Alkorta Ibon
Publication year - 2023
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26843
Subject(s) - trimer , chemistry , natural bond orbital , dissociation (chemistry) , ammonia , crystallography , ab initio , cluster (spacecraft) , single bond , computational chemistry , bond dissociation energy , moiety , density functional theory , dimer , stereochemistry , organic chemistry , alkyl , computer science , programming language
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 NH bonds and a spontaneous H‐shift toward the available Be atoms. This H migration not only leads to rather stable BeH bonds, but dramatically enhances the strength of the BeN bonds as well. Accordingly, the maximum stability is found for the interaction with the beryllium trimer, leading to a complex with three NBe and three BeH 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 NBe 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.