Structural and electronic properties of potassium-doped 1,2;8,9-dibenzopentacene superconductor: comparing with doped 7 phenacenes.
文献类型：期刊论文
| 作者 | Zhong, Guo-Hua; Zhang, Chao; Yan, Xunwang; Li, Xiaoguang; Du, Zheng; Jing, Gexin; Ma, Cencen |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2017 |
| 文献子类 | 期刊论文 |
| 英文摘要 | Polycyclic aromatic hydrocarbons doped by metal have exhibited the potential of high temperature superconductivity. Understanding the basic properties of materials is the key to reveal the superconductivity. Here, a systemically theoretical study has been done to explore crystal structures and electronic properties of pristine and potassium-doped 1,2;8,9-dibenzopentacene, compared with [7]phenacenes case. We determined that vdW-DF2 functional is more suitable to describe the non-local interaction in a molecular crystal. Based on this functional, we predicted the crystal structures and investigated in detail the K atomic positions in a system. It was found that the intralayer doping leads to lower total energy. From the calculated formation energy, for each 1,2;8,9-dibenzopentacene molecule, the doping of two electrons is more stable under the relatively K-poor condition while the doping of four electrons is more stable under the K-rich condition. Between these two phases, the three-electron doping phase stabilises in a narrow region of K chemical potential. Combining with the electronic states at Fermi level, we analysed the reasons of superconductivity enhancement in doped 1,2;8,9-dibenzopentacene. This work further deepens the understanding of 1,2;8,9-dibenzopentacene superconductor. |
| URL标识 | 查看原文 |
| 语种 | 英语 |
| 源URL | [http://ir.siat.ac.cn:8080/handle/172644/11605]  |
| 专题 | 深圳先进技术研究院_集成所 |
| 作者单位 | MOLECULAR PHYSICS |
| 推荐引用方式 GB/T 7714 | Zhong, Guo-Hua,Zhang, Chao,Yan, Xunwang,et al. Structural and electronic properties of potassium-doped 1,2;8,9-dibenzopentacene superconductor: comparing with doped 7 phenacenes.[J]. MOLECULAR PHYSICS,2017. |
| APA | Zhong, Guo-Hua.,Zhang, Chao.,Yan, Xunwang.,Li, Xiaoguang.,Du, Zheng.,...&Ma, Cencen.(2017).Structural and electronic properties of potassium-doped 1,2;8,9-dibenzopentacene superconductor: comparing with doped 7 phenacenes..MOLECULAR PHYSICS. |
| MLA | Zhong, Guo-Hua,et al."Structural and electronic properties of potassium-doped 1,2;8,9-dibenzopentacene superconductor: comparing with doped 7 phenacenes.".MOLECULAR PHYSICS (2017). |
入库方式： OAI收割
来源：深圳先进技术研究院
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