苯并[a]芘在高压下的结构转变和稳定性。

IF 2.9 2区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

IUCrJ Pub Date : 2025-01-01 DOI:10.1107/S2052252524010455

Wenju Zhou , Andrey Aslandukov , Anastasiia Minchenkova , Michael Hanfland , Leonid Dubrovinsky , Natalia Dubrovinskaia

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引用次数: 0

摘要

苯并[a]芘（BaP），C20H12，是多环芳香烃（PAHs）的代表，在自然界和宇宙中无处不在，并会受到极端条件的影响。本文报告了利用原位同步加速器单晶 X 射线衍射研究 BaP 在高达 28 GPa 下的高压行为的结果。我们发现了两种以前未知的多晶体，即 4.8 GPa 时的 BaP-II (P21/c) 和 7.1 GPa 时的 BaP-III (P1)。从 BaP-I (P21/c) 到 BaP-II (P21/c) 的结构转变表现为分子间角以及单胞参数 a 和 b 的突然变化，而从 BaP-II (P21/c) 到 BaP-III (P1) 的转变则表现为对称性的降低。根据密度泛函理论计算，BaP-III 是 3.5 GPa 以上最稳定的相。这些研究加深了我们对多环芳烃在高压下的结构动力学和稳定性的理解。

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Structural transformations and stability of benzo[a]pyrene under high pressure

This study explores the high-pressure behavior of benzo[a]pyrene, revealing two previously unknown polymorphs at 4.8 and 7.1 GPa. These findings enhance our understanding of the structural dynamics and stability of polycyclic aromatic hydrocarbons under extreme conditions.

Benzo[a]pyrene (BaP), C₂₀H₁₂, is a representative of polycyclic aromatic hydrocarbons (PAHs), which are ubiquitous in nature and the universe, where they are subjected to extreme conditions. This paper reports the results of investigations of the high-pressure behavior of BaP up to 28 GPa using in situ synchrotron single-crystal X-ray diffraction. We identified two previously unknown polymorphs, BaP-II (P2₁/c) at 4.8 GPa and BaP-III (P1) at 7.1 GPa. The structural transformation from BaP-I (P2₁/c) to BaP-II (P2₁/c) manifests as an abrupt change in the intermolecular angle and the unit-cell parameters a and b, whereas the transformation from BaP-II (P2₁/c) to BaP-III (P1) is characterized by a decrease in symmetry. According to density functional theory calculations, BaP-III is the most stable phase above 3.5 GPa. These studies advance our understanding of the structural dynamics and stability of PAHs under high pressure.

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来源期刊

IUCrJ CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

7.50

自引率

5.10%

发文量

审稿时长

10 weeks

期刊介绍： IUCrJ is a new fully open-access peer-reviewed journal from the International Union of Crystallography (IUCr). The journal will publish high-profile articles on all aspects of the sciences and technologies supported by the IUCr via its commissions, including emerging fields where structural results underpin the science reported in the article. Our aim is to make IUCrJ the natural home for high-quality structural science results. Chemists, biologists, physicists and material scientists will be actively encouraged to report their structural studies in IUCrJ.