Cubic water clusters as building blocks for self-assembly

Abstract

The processes of self-organization in a system of cubic water clusters of D2d and S4 symmetry are studied. In the course of modeling, using the AMOEBA force field, a tendency to the formation of ice nanotubes and spatial nanostructures formed by tubular fragments is found. It was established that the quadrupole moments of the cubic isomers D2d and S4 are linear. However, the quadrupole–quadrupole interaction becomes decisive only at a great distance. It is very small in magnitude and therefore of little use. The structure of ice nanotubes obtained by combining D2d and S4 isomers has been studied. It is shown that these nanotubes significantly exceed all other configurations of square ice nanotubes in the stabilization energy. An atlas of the most probable structures with the number of cubes from 2 to 4 is presented. The methods of joining nanotubes and some peculiarities of their growth are discussed.