Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study

doi:10.3866/PKU.WHXB201606141

	Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study
	Li, K; Zhao, YL; Deng, J; He, CH; Ding, SJ; Shi, WQ; Shi WQ(石伟群)
刊名	ACTA PHYSICO-CHIMICA SINICA
	2016
卷号	32 期号:9 页码:2264-2270
关键词	Radioiodine molecule Cu2O Surface adsorption Low-index surface Density functional theory calculation
DOI	10.3866/PKU.WHXB201606141
文献子类	期刊论文
英文摘要	The adsorption behavior of radioiodine (I-2) molecules on three different low-index surfaces of cuprous oxide (Cu2O) was systematically investigated using first-principles density functional calculations with periodic slab models. The role of typical surface adsorption sites was evaluated by calculating structural parameters of the adsorption configurations and energy features. Moderate geometry relaxation of the three low-index surfaces was observed. The results of geometry optimization and total energy calculations indicated that the Cu2O(100) and (111) surfaces exhibit higher reactivity towards I-2 adsorption than the Cu2O(110) surface. The surface oxygen site (O-s) was determined to be the most favorable adsorption site on the Cu2O(100) surface, while the coordinatively unsaturated copper site (Cu-cus) was energetically preferred on the Cu2O(111) surface. In addition, the electronic structure information for several typical configurations were explored to explain the detailed interaction mechanism of adsorbed systems.
WOS关键词	INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; ULTRASOFT PSEUDOPOTENTIALS ; RADIOACTIVE IODINE ; CU2O(111) SURFACE ; EFFICIENT ; SORPTION ; CAPTURE ; ENERGY ; TRANSITION
语种	英语
WOS记录号	WOS:000384632000017
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/260382]
专题	中国科学院高能物理研究所
作者单位	中国科学院高能物理研究所
推荐引用方式 GB/T 7714	Li, K,Zhao, YL,Deng, J,et al. Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study[J]. ACTA PHYSICO-CHIMICA SINICA,2016,32(9):2264-2270.
APA	Li, K.,Zhao, YL.,Deng, J.,He, CH.,Ding, SJ.,...&石伟群.(2016).Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study.ACTA PHYSICO-CHIMICA SINICA,32(9),2264-2270.
MLA	Li, K,et al."Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study".ACTA PHYSICO-CHIMICA SINICA 32.9(2016):2264-2270.