Study of the stability of aluminium trimeric clusters in aquesous solutions

Carole Morrison, G. Lanzani, A. Sarpola, J. Saukkoriipi, K. Laasonen, B. Slater, J. Rämö, S.O. Pehkonen

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Ab initio molecular dynamics (AIMD) based on density functional theory has been used to study small aluminium–oxygen complexes in water. Such Al–O clusters have been seen in several recent mass spectrometry studies. In this study, we have focused on trimeric Al–O clusters. The initial very compact trimeric Al–O structures opened up and formed linear Al–O chains. The typical Al–O coordination number in these chain structures was 5. We have performed long (up to 200 ps) AIMD simulations and these chain structures are stable on the nanosecond time scale. We have also studied the reactivity of the Al–O dimer and solvated Al. We found a formation path for the trimeric cluster, which has a action barrier (0.04 eV) and a reaction free energy of − 0.55 eV. This suggests that the association of a dimer and a monomer Al–O species is fast and thermodynamically a very favourable process.
Original languageEnglish
Pages (from-to)934-943
JournalMolecular simulation
Issue number11
Publication statusPublished - 2012


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