Water Molecules in the Carbon C60 Confined Space

Abstract

Experimental scenario of the world being successful in planting water molecule at binary level in fullerene C70 is of utmost importance to pursue the theoretical properties of predictive triple water molecules and poly water molecules in Vander Waals confined space like fullerenes. Here, we present a paper in these lines of exploration of embedding triple water molecules in a Carbon confined space through the studies of behavior of three water molecules in Fullerene C60 by ab-initio methods. This heterogeneous system manifests cyclic hydrogen bonds which may be working with flipping actions. The unusual structural property of water trimers is reported. There exists a dipole moment of 0.9 ± 0.1 Debye which indicates the probable semiconductor properties.