Bias induced spin transitions of spin crossover molecules: the role of charging effect

doi:10.1039/c6cp08265c

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院固体物理研究所

	Bias induced spin transitions of spin crossover molecules: the role of charging effect
	Hao, Hua 1,2; Jia, Ting1,2 ; Zheng, Xiaohong 1,2; Zeng, Zhi 1,2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017
卷号	19 期号:11 页码:7652-7658
DOI	10.1039/c6cp08265c
文献子类	Article
英文摘要	The spin transition of spin crossover molecules induced by bias voltages from low spin to high spin was observed recently and several mechanisms were suggested to understand it. However, these mechanisms fail to explain the dependence of spin transitions on the bias polarity in experiments and thus may still be questionable. Based on a first- principles study, we propose that the bias- induced spin transition is triggered by a charging effect, namely, the filling of the lowest unoccupied molecular orbital of spin crossover molecules. Our proposal is substantiated by three steps: (1) the spin transition from low spin to high spin can be achieved by charging the isolated spin crossover molecules with one extra electron; (2) in molecular junctions, the charging of spin crossover molecules can be realized by electron transfer from electrodes to molecules under finite bias; (3) more importantly, the electron transfer is dependent on the bias polarity due to asymmetrical couplings of the sandwiched molecule with two electrodes. This mechanism satisfactorily explains the bias- polarity dependent spin transitions in experiments
WOS关键词	SINGLE MOLECULES ; COMPLEXES ; APPROXIMATION ; FE(PHEN)2(NCS)2 ; SPINTRONICS ; EXCHANGE ; ENERGY
WOS研究方向	Chemistry ; Physics
语种	英语
WOS记录号	WOS:000397569900024
资助机构	National Science Foundation of China(11374301 ; National Science Foundation of China(11374301 ; National Science Foundation of China(11374301 ; National Science Foundation of China(11374301 ; Major State Basic Research Project of China (973)(2012CB933702) ; Major State Basic Research Project of China (973)(2012CB933702) ; Major State Basic Research Project of China (973)(2012CB933702) ; Major State Basic Research Project of China (973)(2012CB933702) ; CASHIPS ; CASHIPS ; CASHIPS ; CASHIPS ; 11574318 ; 11574318 ; 11574318 ; 11574318 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; U1230202) ; U1230202) ; U1230202) ; U1230202) ; National Science Foundation of China(11374301 ; National Science Foundation of China(11374301 ; National Science Foundation of China(11374301 ; National Science Foundation of China(11374301 ; Major State Basic Research Project of China (973)(2012CB933702) ; Major State Basic Research Project of China (973)(2012CB933702) ; Major State Basic Research Project of China (973)(2012CB933702) ; Major State Basic Research Project of China (973)(2012CB933702) ; CASHIPS ; CASHIPS ; CASHIPS ; CASHIPS ; 11574318 ; 11574318 ; 11574318 ; 11574318 ; 11534012 ; 11534012 ; 11534012 ; 11534012 ; U1230202) ; U1230202) ; U1230202) ; U1230202)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/32924]
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, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China 3.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Hao, Hua,Jia, Ting,Zheng, Xiaohong,et al. Bias induced spin transitions of spin crossover molecules: the role of charging effect[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(11):7652-7658.
APA	Hao, Hua,Jia, Ting,Zheng, Xiaohong,&Zeng, Zhi.(2017).Bias induced spin transitions of spin crossover molecules: the role of charging effect.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(11),7652-7658.
MLA	Hao, Hua,et al."Bias induced spin transitions of spin crossover molecules: the role of charging effect".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.11(2017):7652-7658.