Both exohedral and endohedral complexes of second row elements doped X₁₂Y₁₂ (X = B, Al and Y = P) nano-cages are evaluated for thermodynamic stabilities, electronic properties and kinetic barriers. Interaction energies are calculated to deeply perceive the stability of these complexes. Further, interconversion of exohedral and endohedral complexes is explored through an unprecedented approach, where 2nd row elements translate into nano-cages through boundary crossing. Subsequently, the kinetic barriers for encapsulation and decapsulation are also investigated through PES scanning of all elements by passing through hexagon of nano-cages. Systematic investigations revealed that due to larger diameter, AlP nanocage exhibits low encapsulation barriers in comparison to BP nano-cage. Such as; the encapsulation barrier of F@AlP (7.57 kcal mol⁻¹) is lower than that of F@BP (129.78 kcal mol⁻¹). Moreover, distortion of nano-cages due to translation of elements is also estimated by distortion energies. Large distortion energies of 113.81/118.39 kcal mol⁻¹ are noticed for exo-B@AlP/exo-C@BP complexes. In addition, the electronic properties for all the complexes are probed and depicted that the endohedral doping have remarkable influence on the electronic properties of the nanocage in comparison to exohedral doping. NBO charge analysis shows that Be metal delivers charges of 0.08 |e|/0.03 |e| to the AlP/BP nanocage, causing the later more electron rich. Contrary to Be, all other doped atoms show negative charges.

第二行元素的面外和面内复合物均掺杂X ₁₂ Y ₁₂（X = B，Al和Y = P）对纳米笼进行了热力学稳定性，电子特性和动力学障碍的评估。计算相互作用能可深刻感知这些配合物的稳定性。此外，通过前所未有的方法探索了外面体和内面体复合物的相互转化，其中第二行元素通过边界交叉转化为纳米笼。随后，还通过穿过纳米笼的六边形对所有元素进行PES扫描，研究了封装和解封装的动力学障碍。系统研究表明，与BP纳米笼相比，由于较大的直径，AlP纳米笼具有较低的封装障碍。如; F @ AlP（7.57 kcal mol ^-1）的封装势垒比F @ BP（129.78 kcal mol）的封装势垒低^-1）。而且，由于元素的平移而导致的纳米笼的畸变也通过畸变能量来估计。对于exo-B @ AlP / exo-C @ BP配合物，发现了113.81 / 118.39 kcal mol ^-1的大畸变能。此外，对所有配合物的电子性质进行了探测并描绘出，与外面掺杂相比，内面掺杂对纳米笼的电子性质有显着影响。NBO电荷分析表明，Be金属提供的电荷为0.08 | e | /0.03 | e |。到AlP / BP纳米笼中，导致后来更多的电子富集。与Be相反，所有其他掺杂原子均显示负电荷。