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

Andrzej Bil*, Zdzislaw Latajka, Carole A. Morrison

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)121-126
Number of pages6
JournalChemical physics
Volume428
Early online date20 Nov 2013
DOIs
Publication statusPublished - 15 Jan 2014

Keywords

  • Fullerene
  • Endohedral guest
  • Ozonide
  • Reaction mechanism
  • OPEN-CAGE FULLERENE
  • WATER
  • ATOMS
  • C-70
  • C-60
  • ENCAPSULATION

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