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

被引：4
作者：
Khainovsky, Mark A. [1 ,2 ]
Boldyreva, Elena V. [1 ,2 ]
Tsirelson, Vladimir G. [3 ]
机构：
[1] Novosibirsk State Univ, Pirogova St 2, Novosibirsk 630090, Russia
[2] Boreskov Inst Catalysis, Lavrentieva Ave 5, Novosibirsk 630090, Russia
[3] Mendeleev Univ Chem Technol, Quantum Chem Dept & Mendeleev Sci Network Adv Stu, Miusskaya Sq 9, Moscow 125047, Russia
来源：
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2024年 / 80卷 / Pt 2期
关键词：
quantum crystallography; structures under extreme conditions; functional materials; phase transitions in materials; hydrogen bonds; HYDROGEN-BONDING INTERACTIONS; DENSITY-FUNCTIONAL THEORY; CRYSTAL-STRUCTURE; CHARGE-DENSITY; MOLECULAR-CRYSTALS; ELECTRON-DENSITY; ALPHA-GLYCINE; GAMMA-GLYCINE; AB-INITIO; DFT CALCULATIONS;
D O I：
10.1107/S2052520624000428
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The effect of hydrostatic compression on the elastic and electronic properties of beta-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 beta-glycine were considered as functions of pressure before and after a phase transition into the beta'-phase in relation to the mechanism of this phase transition.
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收藏
页码：51 / 63
页数：13
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