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

作者：Bil Andrzej^*; Latajka Zdzislaw; Morrison Carole A

来源：Chemical Physics, 2014, 428: 121-126.

DOI：10.1016/j.chemphys.2013.10.011

• Fullerene
• Endohedral guest
• Ozonide
• Reaction mechanism

We demonstrate that light molecules such as H-2, N-2, H2O, NH3, BH3, CH4, and HCl can move freely inside C-70 in the space roughly defined between planes of d-type carbon atoms. Contrary to that, two H2 molecules, when inserted into C-70, 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 H-2 molecules inside the cage modify the relative stability of the C70O3 isomer series by some 3.5 kcal mol(-1).

• 出版日期2014-1-15