Selective Adsorption of Hazardous Gases on <scp> C <sub>12</sub> B <sub>8</sub> </scp> Nanocages: A Density Functional Theory Investigation
This study investigated the potential of a Be‐decorated C 12 B 8 nanocage as a selective and sensitive platform for hazardous gas sensing. Structural optimization identified the C–C bridge as the most favorable binding site for the Be atom, featuring a high binding energy of −3.02 eV. Subsequent adsorption stud...