Density functional theory based molecular dynamics simulations of C70O3 doped with light molecules

Graphical abstract: Trajectories arced by hydrogen atoms inside a C70 molecule during the course of MD simulations at 298 K 2H2@C70. Highlights: • Light molecules such as AHn move inside C70 between planes of d-type carbon atoms. • Two H2 molecules inside C70 modify the relative stability of the C70O3 isomers. • A light molecule does not modify the mechanism of the ozone ring opening in C70O3. - Abstract: We demonstrate that light molecules such as H2, N2, H2O, NH3, BH3, CH4, and HCl can move freely inside C70 in the space roughly defined between planes of d-type carbon atoms. Contrary to that, two H2 molecules, when inserted into C70, do not cross the equatorial plane of the fullerene. The enthalpy of the ozone ring opening in C70O3 monoozonide doped with light molecules depends little on the identity of the guest. Surprisingly, two H2 molecules inside the cage modify the relative stability of the C70O3 isomer series by some 3.5 kcal mol−1