Abstract
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.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
