从石英(qtz)到钻石(dia)碳拓扑:从晶体化学和 DFT 研究逐步推进的原理

IF 9.1 2区 化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR
Samir F. Matar
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引用次数: 0

摘要

C C4 C 支持
本文章由计算机程序翻译,如有差异,请以英文原文为准。
From quartz (qtz) to diamond (dia) carbon topologies: Stepwise rationale from crystal chemistry and DFT investigations

From crystal chemistry and density functional theory DFT calculations, a stepwise rationale is proposed for the transformation from standalone distorted tetrahedron α-C5 favored over standalone regular tetrahedron β-C5 to high density – ultra hard orthorhombic α-C6 and β-C6 with qtz (quartz-based) topology characterized by 3D arrangements of distorted tetrahedra to lower density dia-C topology (diamond-like, with regular C4 tetrahedra). Progressive C insertions into orthorhombic α-C5, α-C6, and lastly into C7 were operated leading to ultimate C8 stoichiometry identified as diamond-like. C7 was also used as template to devise C3N4 carbonitride with exceptional mechanical properties. The induced structural and physical changes are supported with elastic properties pointing to ultra-hardness, larger for qtz α,β-C6 than dia C8 and inferred dynamic stability for all stoichiometries from the phonons band structures. The thermodynamic quantities as the specific heat were compared with diamond experimental CV. The electronic band structures reveal semi-conducting C6, metallic C7 characterized by diamond-defect structure, and insulating C8. The results are meant to help further systemic understanding of tetrahedral carbon allotropes.

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来源期刊
Progress in Solid State Chemistry
Progress in Solid State Chemistry 化学-无机化学与核化学
CiteScore
14.10
自引率
3.30%
发文量
12
期刊介绍: Progress in Solid State Chemistry offers critical reviews and specialized articles written by leading experts in the field, providing a comprehensive view of solid-state chemistry. It addresses the challenge of dispersed literature by offering up-to-date assessments of research progress and recent developments. Emphasis is placed on the relationship between physical properties and structural chemistry, particularly imperfections like vacancies and dislocations. The reviews published in Progress in Solid State Chemistry emphasize critical evaluation of the field, along with indications of current problems and future directions. Papers are not intended to be bibliographic in nature but rather to inform a broad range of readers in an inherently multidisciplinary field by providing expert treatises oriented both towards specialists in different areas of the solid state and towards nonspecialists. The authorship is international, and the subject matter will be of interest to chemists, materials scientists, physicists, metallurgists, crystallographers, ceramists, and engineers interested in the solid state.
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