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Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory

文献类型：期刊论文

作者Xiao, Ling-Ping1,2; Zhong, Guo-Hua3; Zeng, Zhi1,2; Chen, Xiao-Jia1,4
刊名MOLECULAR PHYSICS
出版日期2016-01-17
卷号114期号:2页码:283-289
关键词Aromatic Hydrocarbons Density Functional Calculations High Pressure
DOI10.1080/00268976.2015.1099753
文献子类Article
英文摘要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.\
WOS关键词AROMATIC-HYDROCARBONS ; MOLECULAR-CRYSTALS ; SUPERCONDUCTIVITY ; PHASE
WOS研究方向Physics
语种英语
WOS记录号WOS:000367812700011
资助机构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) ; 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)
源URL[http://ir.hfcas.ac.cn:8080/handle/334002/22230]  
专题合肥物质科学研究院_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.

入库方式： OAI收割

来源：合肥物质科学研究院

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