Water Molecules in the Carbon Confined Space (H2O)3@C60

Authors: Baskar M* and Sathyan N

Volume 4, Issue 1

Abstract

Endohedral fullerene studies find a lot of interest in theoretical and experimental methods. Theoretical predictions and experimental methods on a single water molecule and a double water molecules fixing in C60 (H2O @ C60) and in C70 ((H2O)2 @C70) respectively leading the way to study the water trimer and polymer in Carbon confined space like fullerenes. In this line, the molecular properties of water trimer embedded in fullerene C60 ((H2O)3@C60) has been reported using ab-initio, Restricted Hartree-Fock (RHF) and Density Functional Theory (DFT) methods. Hydrogen bond formation between O-H and O-atom of nearby water molecule of all the three water molecules trapped inside the C60 is unusual and not in a straight line as compared to the bonding of water molecules in ice, which emphasize the characteristics of endofullerene. The shape of the hydrogen bond formation works with Ortho conformer with a flipping action as sin wave in a non-uniformed circular motion. The Dipole moment of 0.84 and 1.0 Deby exhibits the conducting and magnetic properties of water molecules embedded in the fullerene.

Keywords: Endohedral; (H2O)3@ C60; FullereneC60; ab-initio; Water Trimer; Dipole Moment

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