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β-甘氨酸的弹性和压电特性——分子间相互作用及高压相变的量子晶体学视角

Elastic and piezoelectric properties of β-glycine - a quantum crystallography view on intermolecular interactions and a high-pressure phase transition.

作者信息

Khainovsky Mark A, Boldyreva Elena V, Tsirelson Vladimir G

机构信息

Novosibirsk State University, Pirogova Street 2, Novosibirsk, 630090, Russian Federation.

Quantum Chemistry Department and Mendeleev Scientific Network for Advanced Studies "Green Chemistry for Sustainable Development: from Fundamental Principles to New Materials", Mendeleev University of Chemical Technology, Miusskaya Square 9, Moscow, 125047, Russian Federation.

出版信息

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Apr 1;80(Pt 2):51-63. doi: 10.1107/S2052520624000428. Epub 2024 Feb 10.

Abstract

The effect of hydrostatic compression on the elastic and electronic properties of β-glycine was studied using a quantum crystallography approach. The interrelations between the changes in the microscopic quantum pressure in the electronic continuum, macroscopic compressibility and piezoelectricity were considered. The geometries and energies of hydrogen bonds in the crystal structure of β-glycine were considered as functions of pressure before and after a phase transition into the β'-phase in relation to the mechanism of this phase transition.

摘要

采用量子晶体学方法研究了静水压力对β-甘氨酸弹性和电子性质的影响。考虑了电子连续介质中微观量子压力变化、宏观压缩性和压电性之间的相互关系。相对于β'-相的相变机制,β-甘氨酸晶体结构中氢键的几何结构和能量被视为相变前后压力的函数。

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