论文标题
通过进化计算探索的硼纳米管结构
Boron nanotube structure explored by evolutionary computations
论文作者
论文摘要
在这项工作中，我们探讨了具有较大直径（约21 〜Å）和广泛表面原子的单壁硼纳米管的结构。这些计算是使用进化方法与最近的邻居模型哈密顿量一起完成的。对于最稳定的纳米管，5配合硼原子的数量约为形成纳米管的原子总数的$ 63 \％$，而约11美元\％$ $是硼空缺。对于小于约0.22的孔密度，硼纳米管表现出随机分布的六边形孔，并且比平条结构和准纸lat b $ _ {36} $ cluster更稳定。对于较大的孔密度（$> 0.22 $），硼纳米管类似于多孔管结构，其孔尺寸取决于硼原子的表面密度。
In this work, we explore the structure of single-wall boron nanotubes with large diameters (about 21~Å) and a broad range of surface densities of atoms. The computations are done using an evolutionary approach combined with a nearest neighbors model Hamiltonian. For the most stable nanotubes, the number of 5-coordinated boron atoms is about $63\%$ of the total number of atoms forming the nanotubes, whereas about $11\%$ are boron vacancies. For hole densities smaller than about 0.22, the boron nanotubes exhibit randomly distributed hexagonal holes and are more stable than a flat stripe structure and a quasi-flat B$_{36}$ cluster. For larger hole densities ($> 0.22$) the boron nanotubes resemble porous tubular structures with hole sizes that depend on the surface densities of boron atoms.
