Dopant-Controlled Gas Adsorption and Electronic Response in AlN-and BP-Doped Two-Dimensional Fullerene Networks: A DFT and Ab Initio Molecular Dynamics Study
Year: 2026
Type: preprint
Abstract: Using density functional theory (DFT) and ab initio molecular dynamics (AIMD), we investigated the structural stability, electronic properties, and gas adsorption behaviour of AlN-and BP-doped quasi-2D C60 fullerene networks (C58AlN and C58BP). Both heteroatom-pair substitutions maintain structural and thermal stability. Dopant chemistry strongly governs adsorption preferences: C58AlN exhibits robust binding (CO2:-2.79 eV, H2O:-1.27 eV, N2:-0.50 eV), whereas C58BP shows weak interactions. Charge analysis confirms significant electronic redistribution during adsorption. Crucially, adsorption strength does not dictate sensing performance; N2 triggers the highest conductivity modulation despite weaker adsorption. Overall, heteroatom-pair engineering offers a valuable strategy to tune gas capture and sensing capabilities in fullerene-based 2D materials.
Source: ChemRxiv
Authors: Poonam Devi, Neetu Yadav, VIVEK KUMAR YADAV
Institution: University of Allahabad
Language: English
Subfield: Organic Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7220650795