DFT investigation of BN, AlN, and SiC fullerene sensors for arsine gas detection and removal

Quantum chemical density functional theory (DFT) calculations were performed to investigate the adsorption of arsine (AsH 3 ) gaseous substance at the surface of representative models of boron nitride (B 16 N 16 ), aluminum nitride (Al 16 N 16 ), and silicon carbide (Si 16 C 16 ) fullerene-like nanocages. The results indicated that the adsorption processes of AsH 3 could be taken place by each of B 16 N 16 , Al 16 N 16, and Si 16 C 16 nanocages. Moreover, the electronic molecular orbital properties indicated that the electrical conductivity of nanocages were changed after the adsorption processes enabling them to be used for sensor applications. To analyze the strength of interacting models, the quantum theory of atoms in molecules (QTAIM) was employed. As a typical achievement of this work, it could be mentioned that the investigated Si 16 C 16 fullerene-like nanocage could work as a suitable adsorbent for the AsH 3 gaseous substance proposing gas-sensor role for the Si 16 C 16 fullerene-like nanocage.