ABSTRACT
We have applied density functional theory (DFT) calculations to study the structures, stabilities, electronic and magnetic properties of mono and multiply oxygenated Si60H60 fullerenes (Si60H60–2nOn, n = 1, 3, 6, 9, 10, 12, 18, 20, 21, 27 and 30). DFT results show that rearrangement between the closed [6,6] and [5,6] isomers of Si60H58O follows a two-step pathway involving an intermediate and two transition states. Preserving the C3 symmetry in the cage structure, extra epoxidation of Si60H60 has been accomplished. Based on our results, formation energies per oxygen atom for the multiple additions of oxygen atoms on Si60H60 cage are positive (endothermic character), and increase with the increasing of the number of oxygen atoms. In general, the oxygenation of Si60H60 cage leads to an increase in the electrophilicity of the Si60H60–2nOn oxides. The oxygenation of Si–Si bonds not only introduces a substantial broadening of the NMR pattern but also yield individual peaks, indicating different electrostatic environments of silicon nuclei in the Si60H60–2nOn oxides.
Acknowledgements
We are grateful to Professor Seik Weng Ng for making us available his software (G98W) and hardware (machine time) facilities. The financial support of Research Council of Shahid Beheshti University is gratefully acknowledged.
Disclosure statement
No potential conflict of interest was reported by the authors.