Abstract
A computational study based on density functional theory calculations was performed to investigate the potential possibility of using Zn12O12 fullerene-like cage as an electronic sensor for SO2 detection. For adsorption of SO2 on the Zn12O12 nanocage, three stable configurations were identified. The energy gap of Zn12O12 nanocage is very sensitive to the presence of SO2 molecule. The energy gap decreases from 4.19 eV in the free nanocage to 1.88 eV in the SO2-adsorbed form. This phenomenon increases the electrical conductivity of the nanocage. Considerable changes in the highest occupied molecular orbital/lowest unoccupied molecular orbital energy gap, short recovery time, high sensitivity, high electrical conductivity and also energetic favourability of the Zn12O12 nanocage suggest that Zn12O12 may be a potential sensor for SO2 detection.