Superhard Novel C8 Allotrope and Derived Subnitride C6N2 with Cyclopropane-Like C3 Building Units. Crystal Chemistry and First Principles Investigations
IF 1.2 4区 材料科学Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY
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Abstract
A novel carbon allotrope, hexagonal C8, is proposed from crystal chemistry and quantum density functional theory (DFT) investigations of the ground state structures and pertaining physical properties. The structure possessing an unknown topology with 3,42-c net exhibits corner sharing tetrahedra connected by cyclopropane-like C3. C8 was subsequently used as a template to devise original binary subnitride C6N2. Both the allotrope and the binary phase were found cohesive and stable mechanically (elastic constants and their combinations) and dynamically (phonons band structures) whilst presenting large hardness: HV(C8) = 60 GPa, and HV(C6N2) = 49 GPa. The electronic band structure reveals conductive behavior for the allotrope and insulating one for C6N2 with Egap ∼ 3 eV.
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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