DFT study of boron trichloride adsorption on the surface of Al12N12 nanocluster

In the present study, ability of Al12N12 nanocluster as a new adsorbent for boron trichloride is studied by using density functional theory (DFT) calculations. Two distinct relaxed geometries of Al12N12-BCl3 complex are located. The dominant configuration (B) involves chemisorption of BCl3 on aluminum nitride nanocluster with an adsorption energy of -303 kJ/mol compared to -33 kJ/mol for a less favourable configuration A (based on wB97XD functional). The enthalpy and Gibbs free energy of interaction for each relaxed was also analysed for better understanding of the thermochemistry of adsorption process. The charge transfer analysis reveals opposing trend in both configurations. Configuration A showed transfer of charge from BCl3 to nanocluster (+ 0.123 e), whereas reverse direction of charge transfer was found for the other configuration (-0.083 e). Furthermore, the frontier molecular orbital as well as densities of states of all systems are analysed to follow the changes in the electronic structure of Al12N12 upon adsorption of BCl3.