In Silico Investigation of Al, Si and Ge Dopants Effect on Structural and Electrical Properties of Pristine B₁₂N₁₂ Nanocage Toward Acrolein Adsorption

چکیده مقاله

Interaction between acrolein molecule and pristine, (Al/Si/Ge)-doped B₁₁N₁₂ nanocage has been performed by density functional theory at PBEPBE/6–311 + G (d, p) level of theory in gas environment. Total and partial density of states, HOMO–LUMO distributions, adsorption and gap energies, and thermodynamic properties were computed for studied structures. Based on the present theoretical results, this adsorption process can effectively modify the electrical conductivity (ΔE_g = 75.95%) of the nanocage with − 18.65 kcal.mol⁻¹ calculated for adsorption energy relevant to the most stable configuration C₃H₄O/B₁₂N₁₂ (S₁) which suggests potential application of this nanocluster as a great sensor in detection of acrolein molecule avoiding the necessity of doping or functionalizing. © 2023, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.