掺杂B_nN_n(n=12,16,20,24,28)团簇的生成热

Heat of formation of B_nN_n(n=12,16,20,24,28) clusters with doping elements

中等尺寸的硼氮富勒烯笼与碳笼富勒烯相似,具有纳米尺度的球形内包空间,应该可以形成内包原子的笼状包合物,且无论从理论研究,还是从应用研究上讲都还处于起步阶段.我们采用第一性原理方法计算了第一、二、三、四周期内各元素原子作为M原子,分别构建M@B_nN_n(n=12,16,20)包合物并计算结合能.发现当硼氮富勒烯笼直径较小时,不同元素结合能的大小规律与原子半径的规律相符.副族元素的Mn、Fe、Co和Ni较其它元素的包合物稳定性明显增加.

Similar to the carbon cage fullerenes, nanoscale spherical space in the medium-sized boron-ni- tride fullerene cage should be able to form embedded compound within the embedded atom. The studies of this field are still in a fledging period both theoretical and applied research. Employed the first princi- ples method, we investigated serials of embedded compounds M@B.N. （n= 12, 16, 20, 24, 28） con- structed with medium-sized boron-nitride fullerene cage and each M atom in the first, second, third and fourth periods of the Periodic Table. By calculating the binding energy of these embedded compounds, we found that the variation pattern of binding energy is consistent with the laws of the atomic radius, while the diameter of boron-nitride fullerene cage is small. The stability of embedded compounds decrea- ses periodically, with increasing diameter of boron-nitride fullerene cage. In each cycle, the stability of the main group element embedded compounds decreases with increasing atom number. For Sub-group, element embedded compounds, the stability is significantly high when M atom is Mn, Fe, Co, or Ni rather than others.