The chemical nature of molecules encapsulated within fullerenes remain debated, with reports proposing a Faraday cage effect. Here, the authors show that H2O and HF molecules encapsulated inside a C60 cage experience a substantial intra-cage electrostatic interaction that results in off-center locations; despite this, the endofullerene’s frontier orbitals is unaffected, resulting in chemical shielding of the caged molecule.
- Samuel P. Jarvis
- Hongqian Sang
- Robert G. Jones
