Elastic and Piezoelectric Properties of β-glycine – a Quantum Crystallography View on Intermolecular Interactions and a High-Pressure Phase Transition | Sciact - CRIS-система Института катализа

Elastic and Piezoelectric Properties of β-glycine – a Quantum Crystallography View on Intermolecular Interactions and a High-Pressure Phase Transition Научная публикация

Журнал

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
ISSN: 2052-5192 , E-ISSN: 2052-5206

Вых. Данные

Год: 2024, Том: 80, Номер: 2, Страницы: 51-63 Страниц : 13 DOI: 10.1107/s2052520624000428

Ключевые слова

quantum crystallography; structures under extreme conditions; functional materials; phase transitions in materials; hydrogen bonds

Авторы

Khainovsky Mark A. ^1,2 , Boldyreva Elena V. ^1,2 , Tsirelson Vladimir G. ³

Организации

1	Novosibirsk State University, Pirogova Street 2, Novosibirsk, 630090, Russian Federation
2	Boreskov Institute of Catalysis, Lavrentieva Avenue 5, Novosibirsk, 630090, Russian Federation
3	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

Информация о финансировании (2)

1	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	Приоритет 2030
2	Министерство науки и высшего образования Российской Федерации (с 15 мая 2018)	ГЗ-2024-2028

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.

Khainovsky M.A. , Boldyreva E.V. , Tsirelson V.G.
Elastic and Piezoelectric Properties of β-glycine – a Quantum Crystallography View on Intermolecular Interactions and a High-Pressure Phase Transition
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 2024. V.80. N2. P.51-63. DOI: 10.1107/s2052520624000428 WOS Scopus РИНЦ CAPlus PMID OpenAlex

Поступила в редакцию:	24 нояб. 2023 г.
Принята к публикации:	11 янв. 2024 г.
Опубликована в печати:	1 апр. 2024 г.

Web of science:	WOS:001208736300001
Scopus:	2-s2.0-85189940978
РИНЦ:	66621744
Chemical Abstracts:	2024:857165
PMID (PubMed):	38335030
OpenAlex:	W4391678770

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