Investigating of the dynamic properties of endohedral fullerenes (H2O@C60, H2S@C60, NH3@C60 ) using molecular dynamic simulations

Endohedral fullerene is the name given to fullerenes that have additional atoms, ions,or clusters enclosed within their inner spheres and they are major focus of nanotechnology.The confinement of a guest inside the fullerene cage would influence both host and guest andcould lead to various applications, like in medicine, photovoltaic devices and electronics, assingle-molecule transistors for quantum computing, radiotherapy and MRI spectroscopy.Thus, isolating a single molecule inside C60 leads to investigation of the dynamic propertiesof such molecules and even the endohedral ones. For example, the pure C60 itself does nothave a dipole, whereas H2O@C60 is a polar molecule due to the high dipole moment of theencapsulated H2O molecule. The introduction of a dipole moment provides a possibility formanipulating C60 through the encapsulated H2O molecule [1]. Dynamics of single moleculeand its signatures occur over a femtosecond timescale and existing experimental devices maynot be able to fully capture its motion while the molecule is shielded via the cage, moleculardynamics (MD) simulation can shed light on the dynamics and properties of a singlemolecule inside the cage, using MD simulations, we propose herein to compare the diffusioncoefficients of three kind of endohedral molecules H2O@C60, H2S@C60 and NH3@C60through the bulk water.