.png){kind=icon}
返回
Structural Evolution of Solid Phenanthrene at High Pressures
.png){kind=icon}
PRE
AI
DOI：10.1021/acs.jpcc.6b04326.png)
.png){kind=icon}
原文求助.png){kind=icon}
分享.png){kind=icon}
收藏
摘要
En 中文
The effect of hydrostatic pressure on the structure of solid phenanthrene (C14H10) was investigated up to 25.7 GPa through synchrotron X-ray powder diffraction and an evolutionary algorithm for crystal structure prediction based on van der Waals density functional calculations. We observed the onset of a phase transition around 8 GPa from the monoclinic P2(1) low-pressure phase with two molecules per unit cell arranged in a herringbone fashion to a new high-pressure phase. The best candidate structure for this phase exhibits three molecules in a P1 triclinic unit cell in a parallel arrangement, stabilized by dominant pi-pi intermolecular interactions. The P2(1) and P1 phases coexist in the pressure range from 8 to 13 GPa, whereas above 13 GPa only the P1 high-pressure phase is present. At higher pressures (P > 20 GPa), experiments and first-principles calculations suggest a tendency toward amorphization.
Keyword:
CRYSTAL-STRUCTURE PREDICTION
AROMATIC-HYDROCARBONS
SUPERCONDUCTIVITY
BENZENE
PICENE
POLYMERIZATION
SPECTROSCOPY
ALGORITHM
DYNAMICS
XTALOPT
AI总结
对已上传原文的论文进行重点信息的提取，主要内容包括：简要概述、研究摘要、背景介绍、关键亮点、图文解析、展望与总结。
期刊
IF:
3.2
论文数:
5.6W
被引数:
15.0W
机构
引用论文
Small and variable sperm sizes suggest low sperm competition despite multiple paternity in a lekking suboscine bird.png)
The Auk
OAAI
The AukIF0
OAAI分享收藏Improving Frost Durability Prediction based on Relationship between Pore Structure and Water AbsorptionXV International Conference on Durability of Building Materials and Components. eBook of Proceedings
OAAI
XV International Conference on Durability of Building Materials and Components. eBook of ProceedingsIF0
OAAI分享收藏分享收藏Phase transition and electronic properties of fluorene: A joint experimental and theoretical high-pressure studyPHYSICAL REVIEW B
PHYSICAL REVIEW BIF3.7
PREAI
分享收藏
查看更多内容