Sadrzadeh Arta, Pupysheva Olga V, Singh Abhishek K, Yakobson Boris I
Department of Mechanical Engineering & Materials Science, Rice University, Houston, Texas 77251, USA.
J Phys Chem A. 2008 Dec 25;112(51):13679-83. doi: 10.1021/jp807406x.
Using ab initio calculations, we analyze electronic structure and vibrational modes of the boron fullerene B(80), a stable, spherical cage similar in shape to the well-known C(60). There exist several isomers, lying close in structure and energy, with total energy difference within approximately 30 meV. We present detailed analysis of their electronic structure and geometry. Calculated radial breathing mode frequency turns out to be 474 cm(-1), which can be a characteristic of B(80) in Raman spectroscopy. Since the B(80) structure is made of interwoven double-ring clusters, we also investigate double-rings with various diameters. We present their structure and HOMO-LUMO dependence on the diameter, and find out that the gap alternates for different sizes and closes its value for infinite double-ring.
通过从头计算，我们分析了硼富勒烯B(80)的电子结构和振动模式，它是一种稳定的球形笼状结构，形状与著名的C(60)相似。存在几种结构和能量相近的异构体，总能量差在约30毫电子伏特以内。我们对它们的电子结构和几何形状进行了详细分析。计算得到的径向呼吸模式频率为474厘米⁻¹，这可能是B(80)在拉曼光谱中的一个特征。由于B(80)结构由交织的双环簇组成，我们还研究了不同直径的双环。我们给出了它们的结构以及最高占据分子轨道-最低未占据分子轨道对直径的依赖性，并发现对于不同尺寸，能隙交替变化，对于无限大的双环，能隙值为零。
