The stability, electronic and optical properties of an isomer of B₁₁₆N₁₂₄ fullerene were analyzed by using the DFT calculations. The results indicate that the structure is stable and exhibits a high cohesion energy (E_coh= -7.82 eV/atom). The quantum descriptors of this fullerene revealed: low values for polarity, chemical reactivity and work function, as well as electronic behavior like conductor. According to above features, this system can be considered in electrical, electronic or biological applications. This cluster presents its highest absorption peak around 244-281 nm and it was characterized through the natural transition orbitals showing a π → π* behavior.

使用DFT计算分析了B ₁₁₆ N ₁₂₄富勒烯异构体的稳定性，电子和光学性质。结果表明，该结构是稳定的，并显示出高的内聚能（E _coh = -7.82 eV /原子）。该富勒烯的量子描述表明：极性，化学反应性和功函数以及电子行为（如导体）的值较低。根据上述特征，可以在电气，电子或生物应用中考虑该系统。该团簇在244-281 nm附近表现出最高的吸收峰，并通过显示π→π*行为的自然过渡轨道来表征。