By using density functional theory, we have examined the electronic and spin properties of endohedral and exohedral B₃₈ fullerene doped by 3 d transition metal atoms. According to the obtained results, Cr is a suitable atom for creating magnetic properties in B₃₈ fullerene in comparison with the other 3 d transition metal atoms. So, we have considered B₃₈, endohedral Cr@B₃₈ and exohedral Cr&B₃₈ molecules as a molecular bridge in junction with borophene electrodes. The results show that the presence of Cr atom in the junctions leads to the separation of the spin current. In addition, the junction of Cr@B₃₈ molecule produces a higher current compared to Cr&B₃₈ in the considered device. Also, the highest obtained value from the spin polarization of current up to about 80 % for V = 0.1 V belongs to the device with Cr@B₃₈ molecular bridge. These results show the essential role of Cr atom inside B₃₈ fullerene on the spin resolved electronic transport through the junction. Therefore, Cr@B₃₈-based molecular junctions can have significant applications in the field of spintronics.

通过使用密度泛函理论，我们研究了由 3 d 过渡金属原子掺杂的内嵌和外嵌 B ₃₈富勒烯的电子和自旋特性。根据获得的结果，与其他 3 d 过渡金属原子相比，Cr 是在 B ₃₈富勒烯中产生磁性的合适原子。因此，我们将 B ₃₈、内嵌 Cr@B ₃₈和外嵌 Cr&B ₃₈分子视为与硼烯电极连接的分子桥。结果表明结中Cr原子的存在导致自旋电流的分离。此外，与Cr&B ₃₈相比，Cr@B ₃₈分子的连接产生更高的电流在所考虑的设备中。此外，当 V = 0.1 V 时，电流自旋极化的最高值可达约 80%，属于具有 Cr@B ₃₈分子桥的器件。这些结果显示了 B ₃₈富勒烯中的 Cr 原子对通过结的自旋分辨电子传输的重要作用。因此，基于Cr@B ₃₈的分子连接在自旋电子学领域具有重要的应用。