Fig. 3: Dispersion-corrected DFT of H2O@C60.
From: Chemical shielding of H2O and HF encapsulated inside a C60 cage
Ball-and-stick schematic showing DFT VASP results for H2O@C60 : Ag(111) in a vacancy and b atom-top sites. The oxygen-Ag(111) separation is 5.03 Å and 5.43 Å, respectively. c, d O 1s photoelectron spectra for the H2O@C60 monolayer and bulk film, respectively. Inset to c shows the DFT-predicted electric field distribution inside the cage. The broad additional peak in d, centred at ~532.2 eV, arises from contaminant material in the bulk film and is removed in the monolayer sample during the additional 650 K anneal.
