Gonzalez Szwacki Nevill, Sadrzadeh Arta, Yakobson Boris I
Department of Mechanical Engineering & Materials Science, Rice University, Houston, Texas 77251, USA.
Phys Rev Lett. 2007 Apr 20;98(16):166804. doi: 10.1103/PhysRevLett.98.166804.
The geometry, electronic, and structural properties of an unusually stable boron cage made of 80 boron atoms are studied, using ab initio calculations. The shape of this cluster is very similar to that of the well-known C60 fullerene, but in the B80 case, there is an additional atom in the center of each hexagon. The resulting cage preserves the Ih symmetry, has a relatively large highest occupied and lowest unoccupied energy gap ( approximately 1 eV) and, most importantly, is energetically more stable than boron double rings, which were detected in experiments and considered as building blocks of boron nanotubes. To our knowledge, this is the most stable boron cage studied so far.
利用从头算计算方法，对由80个硼原子构成的一种异常稳定的硼笼的几何结构、电子性质和结构特性进行了研究。该团簇的形状与著名的C60富勒烯非常相似，但在B80的情况下，每个六边形中心还有一个额外的原子。由此形成的笼子保持了Ih对称性，具有相对较大的最高占据能和最低未占据能隙（约1 eV），最重要的是，在能量上比硼双环更稳定，硼双环在实验中被检测到并被认为是硼纳米管的构建单元。据我们所知，这是迄今为止研究的最稳定的硼笼。
