Adsorption of Radioiodine on Cu2O Surfaces: a First-Principles Density Functional Study
文献类型：期刊论文
| 作者 | Li, K; Zhao, YL; Deng, J; He, CH; Ding, SJ; Shi, WQ; Shi WQ(石伟群)
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| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：高能物理研究所
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