The application of C₅₉M (M=B, Al, Ga, Ge, N, P, As) as the sensitive nanomaterials for SO₂ detection were explored systematically using DFT calculations. It is found that the obtained binding energy per atom for all studied C₅₉M structures is about ∼-9.17 eV/atom, which indicating remarkable stability of these. The results demonstrate that the SO₂ molecule favorably adsorbs over the C₅₉M systems through its oxygen atoms. The SO₂ molecule chemisorbs over the C₅₉Al, C₅₉Ga and C₅₉Si fullerenes. The results of the electronic features show that the decrease of HLG is remarkable for C₅₉Ga and C₅₉Si complexes as this is the basic for the electrical conductivity. The HLG energy gap of all studied hetero-fullerenes was decreased and the maximum decrease belongs to the C₅₉N. To sum up, these hetero-fullerenes could be potential promising materials for SO₂ sensor due to their significant adsorption energies and creating electrical signal.

利用DFT计算系统地探索了C ₅₉ M（M = B，Al，Ga，Ge，N，P，As）作为敏感的纳米材料用于SO ₂检测的应用。发现对于所有研究的C ₅₉ M结构，每个原子获得的结合能约为〜-9.17 eV /原子，这表明它们具有显着的稳定性。结果表明，SO ₂分子通过其氧原子有利地吸附在C ₅₉ M系统上。SO ₂分子化学吸附在C ₅₉ Al，C ₅₉ Ga和C ₅₉ Si富勒烯上。电子特征的结果表明，对于C ₅₉，HLG的降低是显着的Ga和C ₅₉ Si络合物，因为这是导电性的基础。所有研究的杂富勒烯的HLG能隙均已减小，最大的下降幅度属于C _59N。综上所述，这些杂富勒烯具有显着的吸附能并产生电信号，因此可能成为SO ₂传感器的潜在有前途的材料。。