Strong Interaction between Cyclo[18]Carbon and Graphene,Advanced Theory and Simulations

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Strong Interaction between Cyclo[18]Carbon and Graphene
Advanced Theory and Simulations ( IF 2.9 ) Pub Date : 2021-03-26 , DOI: 10.1002/adts.202100022
Jialu L. Chen ₁ , Ruiqin Q. Zhang _{1,

2}

Affiliation

The recent observation of cyclo[18]carbon by atomic force microscopy has attracted wide interest. Its electronic structures, adsorption of small molecules, π–π stacking interaction, and doping properties have been studied by theoretical calculations. Interaction of cyclo[18]carbon with another allotrope graphene will be worthwhile for understanding weak interaction. Some researchers have performed the adsorption energy calculations of the carbon ring on graphene but obtained an incorrect structure. Therefore, accurate calculations for the system are still necessary. In the work, the system is optimized with periodic and nonperiodic methods. Additionally, several wavefunction analyses and molecular dynamics simulations are also performed for the system. Large adsorption energy is ensured, and graphene can be used to isolate C₁₈ molecules.

中文翻译：

环[18]碳与石墨烯之间的强相互作用

最近通过原子力显微镜观察到的环[18]碳引起了广泛的兴趣。通过理论计算研究了其电子结构，小分子吸附，π-π堆积相互作用和掺杂特性。环[18]碳与另一种同素异形石墨烯的相互作用对于理解弱相互作用将是值得的。一些研究人员对碳环在石墨烯上的吸附能进行了计算，但得出的结构不正确。因此，仍然需要对系统进行准确的计算。在工作中，使用周期性和非周期性方法对系统进行了优化。此外，还对该系统执行了一些波函数分析和分子动力学模拟。确保大的吸附能，并且石墨烯可用于分离碳_18个分子。

更新日期：2021-05-05

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