Hydrogen-bond networks in finite ice nanotubes.
An exhaustive analysis of all H-bond networks for finite elements of ice nanotubes formed by up to 32 water molecules (3,660,732 configurations in total) is performed. The results constitute a unique database and demonstrate the H-bond network formation and changes with the growth of the ice nanotube. The statistical analysis shows that H-bonds can be classified according to their structural positions, and there are remarkable dependencies of the cooperativity energy and bond lengths on the system's morphology. The study of low-energy configurations supports the conclusion about the ferroelectric order in ice nanotubes with odd numbers of water molecules in the ring.
Tokmachev
A M
AM
Institute of Inorganic Chemistry, RWTH Aachen University, Landoltweg 1, 52056 Aachen, Germany. andrei.tokmachev@ac.rwth-aachen.de
Dronskowski
R
R