Water Molecule and Atoms Inside C60 Fullerene

Abstract

In this research, we are interested in the non-bonded interactions between a single water molecule and the atoms Li, Na, K, Rb, Cs, Ca, Ni, Zn and Pb inside a C60 fullerene using the Lennard-Jones potential function. We assume that a single water molecule is inside the endofullerene and determine the exact formula of the interaction energy between the water molecule and the fullerene. Then we determine the interaction energy between an atom and the endofullerene to consider the interaction behaviours of each atom inside the fullerene. The results show that a water molecule does not desire to be encapsulated inside the fullerene. Similarly, Rb, Cs and Pb act the same behaviour, where they are not stable inside the fullerene. However, some atoms which are Li, Na, K, Ca, Ni and Zn can be inside the endofullerene. Hence, the creation of endofullerene with a single water molecule or Rb, Cs and Pb inside, an external force must be applied while that force is not necessary for Li, Na, K, Ca, Ni and Zn.