外静水压力下β-甘氨酸电子结构和弹性性质的演化:量子化学模型

IF 0.4 Q4 MATHEMATICS

Journal of Siberian Federal University-Mathematics & Physics Pub Date : 2023-08-29 DOI:10.25205/2541-9447-2023-18-1-61-88

M. A. Khainovsky, E. Boldyreva, V. Tsirelson

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引用次数: 0

摘要

利用量子化学模型研究了静水压缩对β-甘氨酸晶体弹性和电子性能的影响。建立了β-甘氨酸晶体向高压β′相过渡前后微观量子压力、宏观可压缩性的变化以及形成晶体结构的氢键的几何和能量特征之间的关系。

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Evolution of the Electronic Structure and Elastic Properties of β-glycine under the Influence of External Hydrostatic Pressure: Quantum Chemical Modeling

The effect of hydrostatic compression on the elastic and electronic properties of β-glycine crystals has been studied by quantum-chemical modeling. A relationship has been established between changes in the microscopic quantum pressure, macroscopic compressibility, and also the geometric and energy characteristics of hydrogen bonds that form the structure of β-glycine crystals before and after the transition to the high-pressure β’-phase.

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来源期刊

Journal of Siberian Federal University-Mathematics & Physics MATHEMATICS-

CiteScore

0.90

自引率

0.00%

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