Adsorption of the urea molecule on the B12N12 nanocage

The HOMO–LUMO gap of the nanocage does not change significantly upon urea adsorption, while the Fermi level is dramatically changed from −4.27 eV in the pristine nanocage to upper energies upon urea adsorption. The geometric structure, adsorption energy, solvation effect, charge transfer, and frequency analyses of the urea adsorption on the nanocage models showed that the urea molecule could be firmly adsorbed by the nanocage and the nanocage could be a potential efficient adsorbent for the adsorption of urea.