论文标题
富勒恩，碳笼家庭的新成员
Fulleryne, a new member of the carbon cages family
论文作者
论文摘要
在这项研究中，基于密度功能理论（DFT），我们提出了一个新的伪富勒伦分支，其中包含带有SP杂交的三键。据IUPAC称，我们应该称这些新的纳米结构富勒尼斯。我们提出了四个样品，具有C4NHN的化学公式，以及源自富勒烯的结构。我们将这些结构的结构和电子特性与两个常见的富勒烯和富勒烯系统的结构和电子特性进行了比较。采样的富勒莱恩斯的计算出的电子亲和力是负的，并且比富勒烯的电子亲和力小得多，因此它们在化学上应该比富勒烯更稳定。尽管富勒素的化学稳定性也比富勒雷斯表现更高，但是富富烷结构的五角大楼或六角形无法通过离子和分子。在纳米级的离子和气体的存储中，富勒雷斯的应用可以包括在内。另一方面，它们也可以用作锂离子电池中的阴极/阳极电极。
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of C4nHn, and structures derived from fullerenes. We compare the structural and electronic properties of these structures with those of two common fullerene and fullerene systems. The calculated electron affinities of the sampled fullerynes are negative, and much smaller than those of fullerenes, so they should be chemically more stable than fullerenes. Although fulleranes also exhibit higher chemical stability than fullerynes, but pentagon or hexagon of the fullerane structures cannot pass ions and molecules. Applications of fullerynes can be included in the storage of ions and gases at the nanoscale. On the other hand, they can also be used as cathode/anode electrodes in lithium-ion batteries.
