First-principles prediction on geometrical and electronic properties of K-doped chrysene.
文献类型：期刊论文
| 作者 | Wang, Xiaohui; Zhong, Guohua; Yan, Xunwang; Chen, Xiaojia; Lin, Haiqing |
| 刊名 | JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
 |
| 出版日期 | 2017 |
| 文献子类 | 期刊论文 |
| 英文摘要 | The significant discovery of superconductivity in potassium (K) doped polycyclic aromatic hydrocarbons (PAHs) provides a novel system to understand the superconducting mechanism. Here, we focus on K-doped chrysene which is possibly a superconductor. Chrysene contains four benzene rings, however, the superconductivity induced by the K doping has not been discovered. Based on the first-principles calculations with the Van der Waals functional correction, we predicted the geometrical and the electronic structures of K-x-doped chrysene (x=1, 2, 3 and 4). We found that the K doping results in the phase transition from C-2/c to P2(1) symmetry. The result of the formation energies shows that K-2-doped chrysene is the most stable and can easily be fabricated. K(2)chrysene is still a semiconductor, but K(2)chrysene with small charge fluctuation can behave as a metal and is thermodynamically stable. Our results provide a route to experimentally obtain the stable K-doped chrysene with metallic feature. |
| URL标识 | 查看原文 |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/11602]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS |
| 推荐引用方式 GB/T 7714 | Wang, Xiaohui,Zhong, Guohua,Yan, Xunwang,et al. First-principles prediction on geometrical and electronic properties of K-doped chrysene.[J]. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS,2017. |
| APA | Wang, Xiaohui,Zhong, Guohua,Yan, Xunwang,Chen, Xiaojia,&Lin, Haiqing.(2017).First-principles prediction on geometrical and electronic properties of K-doped chrysene..JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS. |
| MLA | Wang, Xiaohui,et al."First-principles prediction on geometrical and electronic properties of K-doped chrysene.".JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2017). |
入库方式： OAI收割
来源：深圳先进技术研究院
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