Structural Evolution of Solid Phenanthrene at High Pressures

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• 作者：F. Capitani ; M. Höppner ; L. Malavasi ; C. Marini ; G. A. Artioli ; M. Hanfland ; P. Dore ; L. Boeri ; P. Postorino
• 刊名：Journal of Physical Chemistry C
• 出版年：2016
• 出版时间：July 7, 2016
• 年：2016
• 卷：120
• 期：26
• 页码：14310-14316
• 全文大小：494K
• 年卷期：0
• ISSN：1932-7455

文摘

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 P2₁ 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 π–π intermolecular interactions. The P2₁ 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.