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PreprintCC BYChemRxiv

Dopant-Controlled Gas Adsorption and Electronic Response in AlN-and BP-Doped Two-Dimensional Fullerene Networks: A DFT and Ab Initio Molecular Dynamics Study

  • Poonam Devi1,2
  • Neetu Yadav1,2
  • VIVEK KUMAR YADAV
  1. 1Department of Chemistry
  2. 2University of Allahabad
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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.

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Cite

BibTeXRIS
BibTeX
@misc{devi2026dopantcontrolled,
  title = {{Dopant-Controlled Gas Adsorption and Electronic Response in AlN-and BP-Doped Two-Dimensional Fullerene Networks: A DFT and Ab Initio Molecular Dynamics Study}},
  author = {Poonam Devi and Neetu Yadav and VIVEK KUMAR YADAV},
  howpublished = {ChemRxiv},
  year = {2026},
  month = oct,
  doi = {10.26434/chemrxiv.15009973/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009973/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Dopant-Controlled Gas Adsorption and Electronic Response in AlN-and BP-Doped Two-Dimensional Fullerene Networks: A DFT and Ab Initio Molecular Dynamics Study
AU  - Poonam Devi
AU  - Neetu Yadav
AU  - VIVEK KUMAR YADAV
PY  - 2026
DA  - 2026/10/06
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15009973/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009973/v1
AB  - 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.
ER  -