· 논문명 : Selective Adsorption of Hazardous Gases on C12B8 Nanocages: A Density Functional 

                Theory Investigation

· 저  자 :  Shakti S. Ray, Trupti R. Das, Jin Suk Chung*, Sung Gu Kang* 

· 게재지 :  Investigation International Journal of Quantum Chemistry (2026, 126(19), e70297)

· 초록

This study investigated the potential of a Be-decorated C12B8 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 studies involving CH2, NO2, NO, NH3, and H2Se revealed 

prominent electronic perturbations, as evidenced by high adsorption energy and substantial charge transfer, which 

collectively indicated strong adsorbate–substrate interactions. Weaker interactions with CH4, CO, and SO2 emphasized

the selective adsorption capability of the nanocage. First-principles computations revealed a reduction in hardness and 

energy gap after the adsorption for reactive gases and confirmed ionic and intermediate bonding characteristics. Additionally,

reduced density gradient and density of states analyses validated substantial charge transfer and electronic coupling for

reactive gases. These findings establish Be-decorated C12B8 nanocages as efficient and selective sensors, demonstrating

their promising applications in environmental monitoring and industrial safety.