堆积
分子间力
范德瓦尔斯力
戒指(化学)
材料科学
化学
二聚体
分子动力学
结晶学
从头算
化学物理
碳纤维
计算化学
分子
有机化学
复合材料
复合数
作者
Zeyu Liu,Tian Lu,Qinxue Chen
出处
期刊:Carbon
[Elsevier]
日期:2021-01-01
卷期号:171: 514-523
被引量:438
标识
DOI:10.1016/j.carbon.2020.09.048
摘要
Recently, an intriguing all-carboatomic ring, cyclo[18]carbon, was observed in the condensed phase for the first time, and it quickly attracted widespread attention. In this article, we first investigated the interaction of the cyclo[18]carbon with external environment through electrostatic potential and our recently proposed van der Waals potential, and then examined the strength and nature of the intermolecular interactions between cyclo[18]carbon and various small molecules in detail by state-of-art quantum chemistry calculations and elaborate wavefunction analyses. Finally, we studied the cyclo[18]carbon dimer, which is closely related to actual status of the cyclo[18]carbon in condensed phase. These researches show that the cyclo[18]carbon has a strong tendency to adsorb small molecules to or near its ring center, and the dispersion attraction is found to play a leading role in the binding interaction, while the electrostatic effect has a nonnegligible influence on the configuration of the molecular complexes. Two cyclo[18]carbon molecules can form a relatively stable dimer through prominent π-π stacking effect. Its ideal configuration is found to have a face-to-face D9d symmetry, but this geometry can be easily broken by relative sliding between the two rings due to thermal motion, as revealed by ab initio molecular dynamic simulation.
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