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<p>Substitutionally doped fullerenes are an emerging class of materials with unique structural and electronic properties, making them attractive for various technological applications, including gas storage. In this study, we investigated the structural and electronic characteristics of Group 13 mono-doped fullerenes (C₅₉X, where <i>X</i> = B, Al, Ga, In) using density functional theory (DFT) at the M06-2X/LanL2DZ level. The aim is to assess the stability and suitability of C<sub>59</sub>X as a surface for methane (CH₄) adsorption. The results indicate that doping with Group 13 elements does not significantly alter the C–C bond lengths of the fullerene cage. Frontier molecular orbital (FMO) analysis reveals that the Al-doped system (CH₄–Al–C₅₉) exhibits the lowest energy gap after adsorption (1.733&#xa0;eV), indicating the highest reactivity and lowest stability among the studied complexes. Significant variations in the energy gaps before and after methane adsorption were observed: C₆₀ and B–C₅₉ showed decreased energy gaps (by 0.005&#xa0;eV and 0.002&#xa0;eV, respectively), suggesting increased reactivity; Ga–C₅₉ and In–C₅₉ exhibited increased gaps (by 0.008&#xa0;eV and 0.005&#xa0;eV), indicating reduced reactivity; while Al–C₅₉ showed no change, implying consistent reactivity. These findings highlight the potential of Group 13-doped fullerenes as tunable materials for methane adsorption applications.</p>

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Exploring Group 13 (B, Al, Ga, In) mono-doped fullerenes (C₅₉X) for methane adsorption: a DFT and QTAIM investigation

  • 期刊论文

  • 发表日期：

    2025年7月17日

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  • Monsurat A. Raimi,
  • Chiamaka Rita Nwokoye,
  • Samuel Samuel Effiong,
  • Emmanuel K. Aidoo,
  • John A. Agwupuye,
  • Musa Runde

摘要

Substitutionally doped fullerenes are an emerging class of materials with unique structural and electronic properties, making them attractive for various technological applications, including gas storage. In this study, we investigated the structural and electronic characteristics of Group 13 mono-doped fullerenes (C₅₉X, where X = B, Al, Ga, In) using density functional theory (DFT) at the M06-2X/LanL2DZ level. The aim is to assess the stability and suitability of C59X as a surface for methane (CH₄) adsorption. The results indicate that doping with Group 13 elements does not significantly alter the C–C bond lengths of the fullerene cage. Frontier molecular orbital (FMO) analysis reveals that the Al-doped system (CH₄–Al–C₅₉) exhibits the lowest energy gap after adsorption (1.733 eV), indicating the highest reactivity and lowest stability among the studied complexes. Significant variations in the energy gaps before and after methane adsorption were observed: C₆₀ and B–C₅₉ showed decreased energy gaps (by 0.005 eV and 0.002 eV, respectively), suggesting increased reactivity; Ga–C₅₉ and In–C₅₉ exhibited increased gaps (by 0.008 eV and 0.005 eV), indicating reduced reactivity; while Al–C₅₉ showed no change, implying consistent reactivity. These findings highlight the potential of Group 13-doped fullerenes as tunable materials for methane adsorption applications.