Structural Evolution of D5h(1)-C90 under High Pressure:A Mediate Allotrope of Nanocarbon from Zero-Dimensional Fullerene to One-Dimensional Nanotube

• 作者: Yan Wang Mingguang Yao Xing Hua Fei Jin Zhen Yao Hua Yang Ziyang Liu Quanjun Li Ran Liu Bo Liu Linhai Jiang Bingbing Liu
• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2022,（5）
• 所属期刊栏目: CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES
• 页码范围: 61-75
• 页数: 15页
• 语种: 英文
• DOI: 10.1088/0256-307X/39/5/056101

摘要

The hybridization of fullerene and nanotube structures in newly isolated C90 with the D5h symmetric group(D5h(1)-C90)provides an ideal model as a mediating allotrope of nanocarbon from zero-dimensional(0D)fullerene to one-dimensional nanotube.Raman and infrared spectroscopy combined with classical molecular dynamics simulation were used to investigate the structural evolution of D5h(1)-C90 at ambient and high pressure up to 35.1 GPa.Interestingly,the high-pressure transformations of D5h(1)-C90 exhibit the features of both fullerene and nanotube.At around 2.5 GPa,the D5h(1)-C90 molecule in the crystal undergoes an orientational transition to a restricted rotation.At 6.6 GPa,the tubular hexagonal part occurs and transforms into a dumbbell-like structure at higher pressure.The material starts to amorphize above 13.9 GPa,and the transition is reversible until the pressure exceeds 25 GPa.The amorphization is probably correlated with both the intermolecular bonding and the morphology change.Our results enrich our understanding of structural changes in nanocarbon from 0D to 1D.