Trigonal (sp2) and Tetrahedral (sp3) Original C12 Orthorhombic Allotropes with Super-Hard Behavior; Crystal Engineering and DFT Studies

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

Journal of Superhard Materials Pub Date : 2026-09-09 DOI:10.3103/S1063457626040039

Samir F. Matar

引用次数: 0

Abstract

In this communication two novel orthorhombic allotropes trig-C₁₂ with trigonal C(sp²) and tetr-C₁₂ with tetrahedral C(sp³) are proposed from crystal engineering and unconstrained geometry optimizations to ground state structures using calculations based on the quantum density functional theory DFT. The two allotropes in space group P2₁2₁2₁ were identified with original topologies 3,3,4T2 and cai-4,4-Pnma respectively. Both are metastable with respect to diamond and present super hard properties with a larger density and hardness for tetr-C₁₂. Electronic band structures reveal conductive trig-C₁₂ and semiconducting tetr-C₁₂.

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具有超硬行为的三角形（sp2）和四面体（sp3）原C12正交同素异形体晶体工程与DFT研究

本文基于量子密度泛函理论DFT的计算，从晶体工程和基态结构的无约束几何优化出发，提出了两种新的正交同素异形体三角C - 3 （sp2）和四面体C - 4 - c12 （sp3）。空间群P212121中的两个同素异形体分别具有原始拓扑3、3、4T2和cai4、4-Pnma。两者相对于金刚石都是亚稳的，并且表现出超硬的性能，对于tetrr - c12具有较大的密度和硬度。电子能带结构显示导电的trigc - c12和半导体的tetrr - c12。

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

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.