Charge-transfer interactions between TCNQ and silver clusters Ag-20 and Ag-13

doi:10.1039/c5cp06892d

CORC > 化学研究所 > 中国科学院化学研究所

	Charge-transfer interactions between TCNQ and silver clusters Ag-20 and Ag-13
	Chen, Jing; Zhang, Hanyu; Liu, Xianhu; Yuan, Chengqian; Jia, Meiye; Luo, Zhixun; Yao, Jiannian
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2016-03-14
卷号	18 期号:10 页码:7190-7196
ISSN号	1463-9076
DOI	10.1039/c5cp06892d
英文摘要	Interactions between tetracyanoquinodimethane (TCNQ) and two typical silver clusters Ag-13 and Ag-20 are studied by first-principles DFT calculations. Charge transfer (CT) from silver clusters to TCNQ molecules initiates the Ag-N bond formation at selective sites resulting in the formation of different isomers of Ag-13-TCNQ and Ag-20-TCNQ complexes. We show here a comprehensive spectroscopic analysis for the two CT complexes on the basis of Raman and infrared activities. Furthermore, frontier molecular orbital (FMO) and natural bond orbital (NBO) analysis of the complexes provides a vivid illustration of electron cloud overlap and interactions. The behavior of TCNQ adsorbed on the tetrahedral Ag-20 cluster was even found in good agreement with the experimental measurement of TCNQ molecules on a single-crystal Ag(111) surface. This study not only endeavors to clarify the charge-transfer interactions of TCNQ with silver, but also presents a finding of enhanced charge transfer between Ag-13 and TCNQ indicating potential for candidate building blocks of granular materials.
语种	英语
出版者	ROYAL SOC CHEMISTRY
WOS记录号	WOS:000371608600027
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/44931]
专题	中国科学院化学研究所
通讯作者	Luo, Zhixun; Yao, Jiannian
作者单位	Chinese Acad Sci, State Key Lab Struct Chem Unstable & Stable Speci, Beijing Natl Lab Mol Sci, CAS Key Lab Photochem,Inst Chem, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Chen, Jing,Zhang, Hanyu,Liu, Xianhu,et al. Charge-transfer interactions between TCNQ and silver clusters Ag-20 and Ag-13[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(10):7190-7196.
APA	Chen, Jing.,Zhang, Hanyu.,Liu, Xianhu.,Yuan, Chengqian.,Jia, Meiye.,...&Yao, Jiannian.(2016).Charge-transfer interactions between TCNQ and silver clusters Ag-20 and Ag-13.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(10),7190-7196.
MLA	Chen, Jing,et al."Charge-transfer interactions between TCNQ and silver clusters Ag-20 and Ag-13".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.10(2016):7190-7196.