How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?

CORC > 化学研究所 > 中国科学院化学研究所 > 分子动态与稳态结构实验室

	How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?
	Chen, Jing ; Luo, Zhixun 1; Yao, Jiannian 1
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-08-28
卷号	19 期号:32 页码:21777-21782
英文摘要	Utilizing a strong electron acceptor molecule tetracyanoquinodimethane (TCNQ) as probe, we demonstrate how the electronic features and geometric sites determine charge-transfer interactions of noble metal clusters with organic molecules. First-principle calculations by searching local minimum energies suggest that the TCNQ complexes with Ag-13, Au12Ag1, Au1Ag12 and Au-13 all favor edge-site adsorption, and their structures are highly comparable and possess metal-N-metal bonds. Further analysis on frontier molecular orbitals (FMOs) and natural population analysis (NPA) reveals that it's easier for Ag-13/Au1Ag12 clusters to transfer electrons to TCNQ as compared with Au-13/Ag1Au12. Spin density isosurfaces indicate that the charge transfer from these 13-atom clusters to TCNQ leads to electronic shell closure of the metal clusters. The difference in the electronegativities of Ag and Au, as well as the significant relativistic effect of gold, results in varying donor-accepter interactions sensitive to the coordination number of the doping atom for both Au12Ag1 and Au1Ag12 clusters.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/39244]
专题	化学研究所_分子动态与稳态结构实验室
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100190, Peoples R China 2.Chinese Acad Sci, Inst Chem, Key Lab Photochem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Chen, Jing,Luo, Zhixun,Yao, Jiannian. How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19(32):21777-21782.
APA	Chen, Jing,Luo, Zhixun,&Yao, Jiannian.(2017).How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(32),21777-21782.
MLA	Chen, Jing,et al."How active sites facilitate charge-transfer interactions of silver and gold clusters with TCNQ?".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.32(2017):21777-21782.