Size-dependent transition from all-surface to interior-molecule structures in pure neutral water clusters†
Abstract
Global geometry optimizations of pure neutral water clusters in the size range n = 2–30 have been performed, using the TTM2-F potential and a massively parallel implementation of an evolutionary algorithm. A size-dependent transition from all-surface to water-centered structures is found, starting at n = 17. Global minimum structures for n = 13,17,21,22, … have qualitatively different arrangements of