QQ客服 官方微博 反馈留言

	Effect of P-Containing Ligands on the Structural and Optical Properties of (CdSe)(n) (n=3, 6, 10) Clusters
	Huang, De-Lin2; Yang, Ming-Hui1; Yang, Ming-Li3; Zhao, Zhi-Gang2; Yu, Sheng-Ping2,3
刊名	JOURNAL OF CLUSTER SCIENCE
	2017-07-01
卷号	28期号:4页码:1825-1836
关键词	Ligand Effect Cdse Clusters Optical Properties First-principles Calculations
DOI	10.1007/s10876-017-1186-0
文献子类	Article
英文摘要	The effect of phosphorus-containing ligands on the structure, energetics and properties of the (CdSe)(n) clusters (n = 3, 6, and 10) with different number of PH3 and PMe3 ligands were studied by using density functional theory calculations. The P atom in the ligand interacts with Cd and forms a strong Cd-P coordination bond. The introduction of ligands does not change the cluster architecture, but leads to considerable changes in Cd-Se bondlength, charge distribution, binding energy, HOMO-LUMO gap and optical absorption. The ligand influence is enhanced with increasing ligand coverage. A blueshift in absorption band was predicted for the clusters with increasing ligands, resulting from the electron donating characteristics of the ligands that hamper electron transition from Se to Cd. As P-containing ligands are often used in the preparation of CdSe nanocrystals, our calculations reveal the influence of ligand-cluster interaction on the cluster geometrical and electronic properties, which would be helpful for the nanocrystal design and synthesis.
WOS关键词	CDSE QUANTUM DOTS ; EFFECTIVE CORE POTENTIALS ; DENSITY-FUNCTIONAL THEORY ; 1ST-PRINCIPLES CALCULATIONS ; MOLECULAR CALCULATIONS ; ELECTRONIC-PROPERTIES ; APPROXIMATION ; NANOPARTICLES ; NANOCLUSTER ; ABSORPTION
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:000403542800004
资助机构	Project of Postgraduate Degree Construction, Southwest University for Nationalities(2015XWD-S0703) ; Project of Postgraduate Degree Construction, Southwest University for Nationalities(2015XWD-S0703) ; National Natural Science Foundation of China(21373140) ; National Natural Science Foundation of China(21373140) ; China Scholarship Council Foundation(201600850004) ; China Scholarship Council Foundation(201600850004) ; Post Doctor Foundation of Institute of Atomic and Molecular Physics(0020227602003) ; Post Doctor Foundation of Institute of Atomic and Molecular Physics(0020227602003) ; Project of Postgraduate Degree Construction, Southwest University for Nationalities(2015XWD-S0703) ; Project of Postgraduate Degree Construction, Southwest University for Nationalities(2015XWD-S0703) ; National Natural Science Foundation of China(21373140) ; National Natural Science Foundation of China(21373140) ; China Scholarship Council Foundation(201600850004) ; China Scholarship Council Foundation(201600850004) ; Post Doctor Foundation of Institute of Atomic and Molecular Physics(0020227602003) ; Post Doctor Foundation of Institute of Atomic and Molecular Physics(0020227602003)
内容类型	期刊论文
源URL	[http://ir.wipm.ac.cn/handle/112942/11478]
专题	武汉物理与数学研究所_理论与交叉研究部
作者单位	1.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan 430071, Peoples R China 2.Southwest Univ Nationalities, Coll Chem & Environm Protect Engn, Chengdu 610041, Peoples R China 3.Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
推荐引用方式 GB/T 7714	Huang, De-Lin,Yang, Ming-Hui,Yang, Ming-Li,et al. Effect of P-Containing Ligands on the Structural and Optical Properties of (CdSe)(n) (n=3, 6, 10) Clusters[J]. JOURNAL OF CLUSTER SCIENCE,2017,28(4):1825-1836.
APA	Huang, De-Lin,Yang, Ming-Hui,Yang, Ming-Li,Zhao, Zhi-Gang,&Yu, Sheng-Ping.(2017).Effect of P-Containing Ligands on the Structural and Optical Properties of (CdSe)(n) (n=3, 6, 10) Clusters.JOURNAL OF CLUSTER SCIENCE,28(4),1825-1836.
MLA	Huang, De-Lin,et al."Effect of P-Containing Ligands on the Structural and Optical Properties of (CdSe)(n) (n=3, 6, 10) Clusters".JOURNAL OF CLUSTER SCIENCE 28.4(2017):1825-1836.

个性服务

查看访问统计

相关权益政策

暂无数据

收藏/分享

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。