Phase conversion from graphite toward a simple monoclinic sp(3)-carbon allotrope
文献类型：期刊论文
| 作者 | Wang, JT ; Chen, CF ; Kawazoe, Y |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2012 |
| 卷号 | 137期号:2 |
| 关键词 | AUGMENTED-WAVE METHOD X-RAY-DIFFRACTION HIGH-PRESSURE HEXAGONAL DIAMOND TRANSPARENT PHASE ROOM-TEMPERATURE CARBON TRANSFORMATION STATE GPA |
| ISSN号 | 0021-9606 |
| 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 a simple monoclinic carbon in P2/m (C-2h(1)) symmetry with an alternating zigzag and armchair buckling of the carbon sheets in AA stacking, which is formed via a distinct one-layer by one-layer conversion mechanism along the [210] direction assisted by a large lattice distortion. It is dynamically stable and energetically favorable as well as recently identified orthorhombic W- and monoclinic M-carbon. Moreover, this new phase has a wider band gap than diamond's, and is compatible with the experimental x-ray diffraction data. These results broaden our understanding of the direct graphite-to-diamond phase transition. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4732538] |
| 收录类别 | SCI |
| 资助信息 | National Science Foundation of China (NSFC) [10974230]; Chinese Academy of Sciences (CAS) [KJCX2-YW-W22]; (U.S.) Department of Energy (DOE) [DE-FC52-06NA27684]; Center for Computational Materials Science at IMR, Tohoku University |
| 语种 | 英语 |
| 公开日期 | 2013-09-24 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/50717]  |
| 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. Phase conversion from graphite toward a simple monoclinic sp(3)-carbon allotrope[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(2). |
| APA | Wang, JT,Chen, CF,&Kawazoe, Y.(2012).Phase conversion from graphite toward a simple monoclinic sp(3)-carbon allotrope.JOURNAL OF CHEMICAL PHYSICS,137(2). |
| MLA | Wang, JT,et al."Phase conversion from graphite toward a simple monoclinic sp(3)-carbon allotrope".JOURNAL OF CHEMICAL PHYSICS 137.2(2012). |
入库方式： OAI收割
来源：物理研究所
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