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RAS Chemistry & Material ScienceЖурнал неорганической химии Russian Journal of Inorganic Chemistry

  • ISSN (Print) 0044-457X
  • ISSN (Online) 3034-560X

Quantum chemical modeling of supertetrahedral crystal structures containing C4 and X4 (X = B, Al, Ga) tetrahedra

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PII
10.31857/S0044457X24050129-1
DOI
10.31857/S0044457X24050129
Publication type
Article
Status
Published
Authors
I. V. Getmanskii
  • Occupation: Research Institute of Physical and Organic Chemistry
  • Affiliation: Southern Federal University
Volume/ Edition
Volume 69 / Issue number 5
Pages
743-750
Abstract
Using quantum chemical calculations performed within the framework of electron density functional theory, the structural, mechanical, thermal, electrical and optical properties of three new mixed-type supertetrahedral structures based on the diamond crystal lattice were studied, in which pairs of neighboring carbon atoms are replaced by a pair of tetrahedra, one of which consists of four carbon atoms, and the second of four boron, aluminum or gallium atoms. The calculations have shown that all three crystalline structures should be structurally stable and have a low density, and the density of the aluminum-carbon structure should be even lower than the density of water (0.97 g/cm3). The boron-carbon structure should have the highest hardness (24 GPa), the hardness of the other two structures should be four times lower. All three crystal structures should be narrow-gap semiconductors with a band gap of 0.65–1.87 eV.
Keywords
супертетраэдрические структуры супертетраэдран Т-углерод трехцентровая связь фонон-фононное взаимодействие
Date of publication
17.09.2025
Year of publication
2025
Number of purchasers
0
Views
13

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