Institutional Repository of Chinese Acad Sci, Inst Solid State Phys， Hefei 230031, Anhui, Peoples R China
| Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory | |
| Xiao, Ling-Ping1,2; Zhong, Guo-Hua3; Zeng, Zhi1,2; Chen, Xiao-Jia1,4 | |
| 2016-01-17 | |
| 发表期刊 | MOLECULAR PHYSICS
 |
| 摘要 | Based on the density functional theory, a theoretical determinationmethod is applied to investigate structural and electronic properties of anthracene up to 27 GPa. The lattice parameters a, b, c, decrease by 1.53. A (- 18.2%), 0.76. A (- 12.8%), and 0.93. A (- 8.4%), respectively, while the monoclinic angle a increased by 4.65 degrees in this pressure region. At the highest pressure of 27 GPa the unit cell volume is decreased by 58.9%. These findings are shown to be in agreementwith experimental results and hint towards the evolution of intermolecular interaction with pressure. The calculated electronic band splitting and the band gap reduce smoothly to some extent with the pressure increasing. Moreover, a pressure- induced decrease of the band gap is observed.\ |
| 文章类型 | Article |
| 关键词 | Aromatic Hydrocarbons Density Functional Calculations High Pressure |
| WOS标题词 | Science & Technology ; Physical Sciences |
| DOI | 10.1080/00268976.2015.1099753 |
| 关键词[WOS] | AROMATIC-HYDROCARBONS ; MOLECULAR-CRYSTALS ; SUPERCONDUCTIVITY ; PHASE |
| 收录类别 | SCI |
| 语种 | 英语 |
| 项目资助者 | NSFC(11174284 ; NSFC(11174284 ; NSFC(11174284 ; NSFC(11174284 ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; Hefei Center for Physical Science and Technology(2012FXZY004) ; U1230202) ; U1230202) ; U1230202) ; U1230202) |
| WOS研究方向 | Physics |
| WOS类目 | Physics, Atomic, Molecular & Chemical |
| WOS记录号 | WOS:000367812700011 |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | http://ir.hfcas.ac.cn:8080/handle/334002/22230 |
| 专题 | 中科院固体物理研究所 |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Chinese Acad Sci, Shenzhen Inst Adv Technol, Shenzhen, Peoples R China 4.Ctr High Pressure Sci & Technol Adv Res, Shanghai, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xiao, Ling-Ping,Zhong, Guo-Hua,Zeng, Zhi,et al. Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory[J]. MOLECULAR PHYSICS,2016,114(2):283-289. |
| APA | Xiao, Ling-Ping,Zhong, Guo-Hua,Zeng, Zhi,&Chen, Xiao-Jia.(2016).Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory.MOLECULAR PHYSICS,114(2),283-289. |
| MLA | Xiao, Ling-Ping,et al."Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory".MOLECULAR PHYSICS 114.2(2016):283-289. |
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