Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations
文献类型：期刊论文
| 作者 | Wang, JT ; Chen, CF ; Kawazoe, Y |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2012 |
| 卷号 | 85期号:3 |
| 关键词 | X-RAY-DIFFRACTION HIGH-PRESSURE HEXAGONAL DIAMOND TRANSPARENT PHASE ROOM-TEMPERATURE TRANSFORMATION GPA |
| ISSN号 | 1098-0121 |
| 通讯作者 | Wang, JT (reprint author), Chinese Acad Sci, Beijing Natl Lab Condensed Matter Phys, Inst Phys, Beijing 100190, Peoples R China. |
| 中文摘要 | We identify by ab initio calculations an orthorhombic carbon (O-carbon) in Pbam (D-2h(9)) symmetry for compressed graphite in AA stacking, which is formed via a distinct one-layer by one-layer slip and buckling mechanism along the [210] direction. It is dynamically stable and energetically more favorable than other known compressed graphite phases, albeit its slightly higher kinetic barrier. The O-carbon is comparable to diamond in ultralow compressibility, has a band gap wider than that of diamond, and is compatible with experimental x-ray diffraction data. The present results offer insights for understanding the complex structural landscape of compressed graphite and the versatile nature of carbon in forming a rich variety of structures under pressure. |
| 收录类别 | SCI |
| 资助信息 | NSFC [10974230]; CAS [KJCX2-YW-W22]; DOE [DE-FC52-06NA27684] |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/50494]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Wang, JT,Chen, CF,Kawazoe, Y. Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations[J]. PHYSICAL REVIEW B,2012,85(3). |
| APA | Wang, JT,Chen, CF,&Kawazoe, Y.(2012).Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations.PHYSICAL REVIEW B,85(3). |
| MLA | Wang, JT,et al."Orthorhombic carbon allotrope of compressed graphite: Ab initio calculations".PHYSICAL REVIEW B 85.3(2012). |
入库方式： OAI收割
来源：物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。