Adsorption of Lewisite Warfare Agent on B12N12 Nano-Cluster: A Computational Investigation

This study investigated the interaction between B12N12 nano-cluster with Lewisite warfare agent using LC-wPBE functional. Ten possible isomers of the interaction between B12N12 nano-cluster and Lewisite were considered. V-isomer was the most stable isomer. Also, barrier energy values of V-isomer formation in gas phase and water solvent. The interaction between nano-cluster and Lewisite was examined through energy decomposition analysis (EDA). Thermodynamics parameters of this interaction were calculated. Charge transfer between fragments was illustrated with electrophilicity-based charge transfer (ECT).