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
{"title":"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","authors":"Samir F. Matar , Vladimir L. Solozhenko","doi":"10.1016/j.progsolidstchem.2023.100415","DOIUrl":null,"url":null,"abstract":"<div><p>Stable tetragonal C<sub>9</sub> and C<sub>12</sub><span><span><span> with original topologies have been devised based on crystal chemistry rationale and unconstrained geometry optimization calculations within the </span>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 </span>mechanical properties<span> close to diamond. The electronic band structures show insulating behavior with band gaps close to 5 eV, like diamond.</span></span></p></div>","PeriodicalId":415,"journal":{"name":"Progress in Solid State Chemistry","volume":null,"pages":null},"PeriodicalIF":9.1000,"publicationDate":"2023-09-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Progress in Solid State Chemistry","FirstCategoryId":"92","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0079678623000262","RegionNum":2,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, INORGANIC & NUCLEAR","Score":null,"Total":0}
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.
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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