{"title":"块状五角碳同素异形体及其特性","authors":"Chunshan He , Weiliang Wang","doi":"10.1016/j.commatsci.2024.113421","DOIUrl":null,"url":null,"abstract":"<div><div>Based on the density functional theory (DFT) computing method, a kind of bulk carbon allotrope consisting of non-coplanar pentagon carbon atom rings was predicted. The helical polarization Raman spectroscopies are got by numerical calculation. The physical properties, such as band structures, elastic tensors and thermal conductivity tensors, are calculated and compared with the diamond and the tetragonal crystal structure of carbon (T12C).</div></div>","PeriodicalId":10650,"journal":{"name":"Computational Materials Science","volume":null,"pages":null},"PeriodicalIF":3.1000,"publicationDate":"2024-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Bulk pentagon carbon allotrope and its properties\",\"authors\":\"Chunshan He , Weiliang Wang\",\"doi\":\"10.1016/j.commatsci.2024.113421\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>Based on the density functional theory (DFT) computing method, a kind of bulk carbon allotrope consisting of non-coplanar pentagon carbon atom rings was predicted. The helical polarization Raman spectroscopies are got by numerical calculation. The physical properties, such as band structures, elastic tensors and thermal conductivity tensors, are calculated and compared with the diamond and the tetragonal crystal structure of carbon (T12C).</div></div>\",\"PeriodicalId\":10650,\"journal\":{\"name\":\"Computational Materials Science\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.1000,\"publicationDate\":\"2024-10-09\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computational Materials Science\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0927025624006426\",\"RegionNum\":3,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computational Materials Science","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0927025624006426","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
Based on the density functional theory (DFT) computing method, a kind of bulk carbon allotrope consisting of non-coplanar pentagon carbon atom rings was predicted. The helical polarization Raman spectroscopies are got by numerical calculation. The physical properties, such as band structures, elastic tensors and thermal conductivity tensors, are calculated and compared with the diamond and the tetragonal crystal structure of carbon (T12C).
期刊介绍：
The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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