Qasemnazhand Mohammad, Khoeini Farhad, Marsusi Farah
Department of Physics, University of Zanjan, P.O. Box 45195-313, Zanjan, Iran.
Department of Physics and Energy Engineering, Amirkabir University of Technology, P.O. Box 15875-4413, Tehran, Iran.
Sci Rep. 2021 Jan 28;11(1):2511. doi: 10.1038/s41598-021-82142-2.
In this study, based on density functional theory, we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We call these new nanostructures fullerynes, according to IUPAC. We present four samples with the chemical formula of CH, and the structures derived from fulleranes. We compare the structural and electronic properties of these structures with those of two common fullerenes and fulleranes 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.
在本研究中，基于密度泛函理论，我们提出了一种新的伪富勒烯分支，其包含具有sp杂化的三键。根据国际纯粹与应用化学联合会（IUPAC）的规定，我们将这些新的纳米结构称为富勒炔。我们展示了四个化学式为CH的样品，其结构源自富勒烷。我们将这些结构的结构和电子性质与两种常见的富勒烯和富勒烷体系进行了比较。计算得出的采样富勒炔的电子亲和能为负，且远小于富勒烯的电子亲和能，因此它们在化学上应比富勒烯更稳定。尽管富勒烷也表现出比富勒炔更高的化学稳定性，但富勒烷结构的五边形或六边形无法通过离子和分子。富勒炔的应用可包括在纳米尺度上存储离子和气体。另一方面，它们还可用于锂离子电池的阴极/阳极电极。
