{"title":"First Principles Search for Novel Ultrahard High-Density Carbon Allotropes: Hexagonal C6, C9, and C12","authors":"Samir F. Matar, Vladimir L. Solozhenko","doi":"10.3103/S1063457623040056","DOIUrl":null,"url":null,"abstract":"<p>Hexagonal carbon allotropes C<sub>6</sub>, C<sub>9</sub>, and C<sub>12</sub> with <b>qtz</b>, <b>sta</b> and <b>lon</b> topologies, respectively, were predicted on the basis of crystal chemistry and first principles (DFT) calculations. The new allotropes are mechanically (elastic properties) and dynamically (phonons) stable phases and are characterized by ultra-high Vickers hardness, exceptionally high for <b>qtz</b> C<sub>6</sub> and C<sub>12</sub>, close to the previously studied <b>qtz</b> C<sub>3</sub>. The electronic band structures of all new allotropes show semi-conducting to insulating behavior. <b>lon</b> C<sub>12</sub> can be considered as novel “superlonsdaleite.”</p>","PeriodicalId":670,"journal":{"name":"Journal of Superhard Materials","volume":"45 4","pages":"239 - 248"},"PeriodicalIF":1.2000,"publicationDate":"2023-09-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Superhard Materials","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.3103/S1063457623040056","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 3
Abstract
Hexagonal carbon allotropes C6, C9, and C12 with qtz, sta and lon topologies, respectively, were predicted on the basis of crystal chemistry and first principles (DFT) calculations. The new allotropes are mechanically (elastic properties) and dynamically (phonons) stable phases and are characterized by ultra-high Vickers hardness, exceptionally high for qtz C6 and C12, close to the previously studied qtz C3. The electronic band structures of all new allotropes show semi-conducting to insulating behavior. lon C12 can be considered as novel “superlonsdaleite.”
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.
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