Crystal chemistry and ab initio investigations of new hard tetragonal C9 and C12 allotropes with edge- and corner-sharing C4 tetrahedra and diamond-related properties

IF 9.1 2区化学 Q1 CHEMISTRY, INORGANIC & NUCLEAR

Progress in Solid State Chemistry Pub Date : 2023-09-01 DOI:10.1016/j.progsolidstchem.2023.100415

Samir F. Matar , Vladimir L. Solozhenko

引用次数: 0

Abstract

Stable tetragonal C₉ and C₁₂ with original topologies have been devised based on crystal chemistry rationale and unconstrained geometry optimization calculations within the density functional theory (DFT). The two new carbon allotropes characterized by corner- and edge-sharing tetrahedra, are mechanically (elastic constants) and dynamically (phonons) stable and exhibit thermal and mechanical properties close to diamond. The electronic band structures show insulating behavior with band gaps close to 5 eV, like diamond.

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具有边角共享的新型硬四面体C9和C12同素异形体的晶体化学和从头计算研究及金刚石相关性质

基于晶体化学原理和密度泛函理论(DFT)中的无约束几何优化计算，设计了具有原始拓扑结构的稳定四边形C9和C12。这两种新的碳同素异形体的特征是角和边共享四面体，具有机械(弹性常数)和动态(声子)稳定，并表现出接近金刚石的热力学性能。电子能带结构表现出与金刚石类似的绝缘性，带隙接近5 eV。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

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

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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