Data di Pubblicazione:
2022
Citazione:
A fluxional anionic water trimer / J.M. Finn, F. Baletto (FRONTIERS OF NANOSCIENCE). - In: Energy Landscapes of Nanoscale Systems / [a cura di] David J. Wales. - Amsterdam : Elsevier Ltd., 2022. - ISBN 9780128244067. - pp. 43-70 [10.1016/B978-0-12-824406-7.00010-5]
Abstract:
We explore the energy landscape of anionic water clusters using Car–Parrinello molecular dynamics with a proper self-interaction correction. While neutral water trimers preserve a ring structure over long time periods, significant changes in the structure of their anionic form, (H2O), occur at temperatures above 100 K. These rearrangements are such that the excess electron attaches and spatially localises close to a new form of double-acceptor water molecule. Such structural rearrangement arises from cooperation among the dipole moments of each single water molecule within the cluster. We discuss the excess electron's attachment to water clusters up to 21 molecules, rationalising the structural binding motifs needed to bind it.
Tipologia IRIS:
03 - Contributo in volume
Keywords:
ab initio molecular dynamics; Car–Parrinello molecular dynamics; double-acceptor; excess electron; water clusters
Elenco autori:
J.M. Finn, F. Baletto
Link alla scheda completa:
Titolo del libro:
Energy Landscapes of Nanoscale Systems