nguphysСибирский физический журналSIBERIAN JOURNAL OF PHYSICS2541-9447Новосибирский государственный университет10.25205/2541-9447-2023-18-1-61-88nguphys-249Research ArticleФИЗИКА ТВЕРДОГО ТЕЛА, ПОЛУПРОВОДНИКОВ, НАНОСТРУКТУРSOLID-STATE AND SEMICONDUCTOR PHYSICS, PHYSICS OF NANOSTRUCTURESЭволюция электронной структуры и упругих свойств β-глицина под воздействием внешнего гидростатического давления: квантово-химическое моделированиеEvolution of the Electronic Structure and Elastic Properties of β-glycine under the Influence of External Hydrostatic Pressure: Quantum Chemical ModelingХайновскийМ. А.KhainovskyM. A.

Хайновский Марк Андреевич, студент

Новосибирск

Mark A, Khainovsky, master student

Novosibirsk

ma.khainovskiy@gmail.comБолдыреваЕ. В.BoldyrevaE. V.

Болдырева Елена Владимировна, доктор химических наук

Новосибирск

Elena V. Boldyreva, doctor of chemical sciences

Novosibirsk

eboldyreva@yahoo.comЦирельсонВ. Г.TsirelsonV. G.

Цирельсон Владимир Григорьевич, доктор физико-математических наук

Москва

Vladimir G. Tsirelson, doctor of physical and mathematical sciences

Moscow

vtsirelson@yandex.ruНовосибирский государственный университет; Институт катализа им. Г. К. Борескова СО РАНРоссияNovosibirsk State University; Boreskov Institute of Catalysis SB RASRussian FederationРоссийский химико-технологический университет имени Д. И. МенделееваРоссияMendeleev University of Chemical Technology of RussiaRussian Federation2023290820231816188Copyright © Хайновский М.А., Болдырева Е.В., Цирельсон В.Г., 20232023Хайновский М.А., Болдырева Е.В., Цирельсон В.Г.Khainovsky M.A., Boldyreva E.V., Tsirelson V.G.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://nguphys.elpub.ru/jour/article/view/249

Исследовано влияние гидростатического сжатия на упругие и электронные свойства кристаллов β-глицина методом квантово-химического моделирования. Установлена взаимосвязь между изменением микроскопического квантового давления, макроскопической сжимаемостью, а также геометрическими и энергетическими характеристиками водородных связей, формирующих структуру кристаллов β-глицина, до и после перехода в β’-фазу высокого давления.

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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The authors declare that there are no conflicts of interest present.