从晶体化学和第一原理看新型超硬碳异构体：斜方体烯-C21 和炔-C24

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Journal of Superhard Materials Pub Date : 2024-01-18 DOI:10.3103/S1063457623060072

Samir F. Matar, Vladimir L. Solozhenko

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引用次数: 0

摘要

摘要从晶体化学和第一性原理出发，提出了新型超硬碳同素异形体 Rhombohedral ene-C21 和 yne-C24，其特征是在 9R 金刚石多晶型 C18 中分别插入了 C=C 和 C≡C 键。与 9R C18 一样，它们属于层状碳化硅多晶型特有的 cfe 拓扑结构。烯-C21 和炔-C24 具有接近金刚石和龙皂石的超硬特性，它们的声子特征与分子烯和乙炔相似，具有 C=C 和 C≡C 高频振动的动态稳定性。电子带结构对应于绝缘的 C18、金属的 ene-C21 和半导体的 yne-C24。

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Novel Ultrahard Carbon Allotropes from Crystal Chemistry and First Principles: Rhombohedral ene-C21 and yne-C24

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Novel Ultrahard Carbon Allotropes from Crystal Chemistry and First Principles: Rhombohedral ene-C21 and yne-C24

Rhombohedral ene-C₂₁ and yne-C₂₄, characterized by the presence of C=C and C≡C bonds, respectively, inserted into the 9R diamond polytype C₁₈, are proposed as novel ultrahard carbon allotropes from crystal chemistry and first principles. Like 9R C₁₈, they belong to the cfe topology characteristic of layered SiC polytypes. With ultrahard properties approaching those of diamond and lonsdaleite, ene-C₂₁ and yne-C₂₄ are dynamically stable with phonon signatures identifying C=C and C≡C high frequency vibrations similar to molecular allene and acetylene. The electronic band structures correspond to insulating C₁₈, metallic ene-C₂₁ and semiconducting yne-C₂₄.

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来源期刊

Journal of Superhard Materials MATERIALS SCIENCE, MULTIDISCIPLINARY-

CiteScore

1.80

自引率

66.70%

发文量

审稿时长

2 months

期刊介绍： Journal of Superhard Materials presents up-to-date results of basic and applied research on production, properties, and applications of superhard materials and related tools. It publishes the results of fundamental research on physicochemical processes of forming and growth of single-crystal, polycrystalline, and dispersed materials, diamond and diamond-like films; developments of methods for spontaneous and controlled synthesis of superhard materials and methods for static, explosive and epitaxial synthesis. The focus of the journal is large single crystals of synthetic diamonds; elite grinding powders and micron powders of synthetic diamonds and cubic boron nitride; polycrystalline and composite superhard materials based on diamond and cubic boron nitride; diamond and carbide tools for highly efficient metal-working, boring, stone-working, coal mining and geological exploration; articles of ceramic; polishing pastes for high-precision optics; precision lathes for diamond turning; technologies of precise machining of metals, glass, and ceramics. The journal covers all fundamental and technological aspects of synthesis, characterization, properties, devices and applications of these materials. The journal welcomes manuscripts from all countries in the English language.