First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C60 polymer
First-principles investigation on the geometry and electronic structure of the three-dimensional cuboidal C60 polymer
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DOI：
10.1063/1.2771162
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发表时间：
2007-10
影响因子：
4.4
通讯作者：
Jianjun Yang;J. Tse;T. Iitaka
中科院分区：
文献类型：
--
作者：
Jianjun Yang;J. Tse;T. Iitaka
采用周期性从头算密度泛函方法研究了最近表征的三维立方体C（60）聚合物的结构稳定性和电子性质。结果表明，实验观察到的结构是亚稳态的，并没有完全放松的高压状态。第二个多晶型，这是更稳定的实验结构，确定从计算。这种新结构与观察到的结构不同，每个C（60）分子中四配位原子的数量。这两种结构都是金属的，体积模量只有金刚石的三分之一。立方体C（60）不是长期追求的超硬3D碳聚合物;然而，这里研究的两种多晶型物揭示了不寻常的电子能带结构，可能表明有趣的电子性质。
The structural stability and electronic properties of the recently characterized three-dimensional (3D) cuboid-shaped C(60) polymer are studied using periodic ab initio density functional methods. It is shown that the experimentally observed structure is metastable and not fully relaxed from the high pressure state. A second polymorph, which is more stable than the experimental structure, is identified from the calculations. This new structure differs from the observed structure in the number of fourfold-coordinated atoms per C(60) molecule. Both structures are found to be metallic with bulk moduli only about one-third that of diamond. The cuboidal C(60) is not the long sought after superhard 3D carbon polymer; however, the two polymorphs studied here reveal unusual electronic band structures that might suggest interesting electronic properties.