|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)
|发表期刊||ACTA PHYSICO-CHIMICA SINICA
|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.|
Density functional theory calculation
; AUGMENTED-WAVE METHOD
; ULTRASOFT PSEUDOPOTENTIALS
; RADIOACTIVE IODINE
; CU2O(111) SURFACE
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.
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.
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.