The first-principle study of the iodine-modified silver surfaces

Wang, Yun; Wang, Wenning; Fan, Kangnian; Deng, Jing‐Fa

doi:10.1016/s0039-6028(01)01072-x

Cited by 21 publications

(14 citation statements)

References 29 publications

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“…The fourfold hollow sites appear to be energetically more favorable, according to Ref. 24. Thus, there is a general agreement in the understanding of the iodine structure at the chemisorbed stage while the processes of the nucleation and the growth of AgI film on Ag͑100͒ still need to be investigated.…”

Section: Introductionmentioning

confidence: 88%

“…21 To our knowledge, there are no published experimental data concerning the determination of iodine adsorption sites on Ag͑100͒. Only one theoretical paper on this subject was presented by Wang et al 24 In Ref. 24, the authors considered the p͑2 ϫ 2͒ iodine structure, never observed in the experiments.…”

Section: Monolayer Of Chemisorbed Iodinementioning

confidence: 99%

“…Only one theoretical paper on this subject was presented by Wang et al 24 In Ref. 24, the authors considered the p͑2 ϫ 2͒ iodine structure, never observed in the experiments. [19][20][21] In the present paper, we have also examined iodine adsorption on Ag͑100͒ with DFT.…”

Section: Monolayer Of Chemisorbed Iodinementioning

confidence: 99%

“…18 Iodine adsorption on Ag͑100͒ has been studied both experimentally [19][20][21] and theoretically. [22][23][24] In particular, formation of the c͑2 ϫ 2͒ monolayer at the initial stage of adsorption 19,20 and the hexagonal orientation of the growing silver-iodide film 19 were detected by low-energy electron diffraction ͑LEED͒. Teshima et al 21 explored I/Ag͑100͒ system in the electrochemical environment with STM.…”

Section: Introductionmentioning

confidence: 99%

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Local structure of the Ag(100) surface reacting with molecular iodine: Experimental and theoretical study

et al. 2009

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Room-temperature adsorption of molecular iodine on Ag͑100͒ has been studied by scanning tunneling microscopy ͑STM͒, low-energy electron diffraction, Auger electron spectroscopy with factor analysis, and density-functional theory ͑DFT͒. We have found that at chemisorption stage iodine forms only one ordered phase c͑2 ϫ 2͒ described by a simple ͑ ͱ 2 ϫ ͱ 2͒R45°unit cell. DFT calculations have shown that energetically most favorable configuration of this square lattice corresponds to iodine atoms adsorbed in fourfold hollow sites on the silver surface. Further iodine dosing leads to the growth of two-dimensional islands of silver iodide. The STM images of the silver-iodide surface demonstrate a clear visible superstructure with a periodicity ͑2 ͱ 2 ϫ 12 ͱ 2͒R45°superimposed with a quasihexagonal atomic modulation. As a result of the DFT simulations of the AgI islands, a new sandwichlike phase was obtained, which appears to be different from all known bulk structures of silver iodide. In the direction perpendicular to the sample face, it consists of two coupled silver planes located between two iodine planes. According to calculations, the "sandwich," as a whole, is situated on top of the c͑2 ϫ 2͒ iodine monolayer. The validity of the proposed structural model is confirmed by the excellent correspondence between experimental and simulated STM images.

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Section: Introductionmentioning

confidence: 88%

Section: Monolayer Of Chemisorbed Iodinementioning

confidence: 99%

Section: Monolayer Of Chemisorbed Iodinementioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Local structure of the Ag(100) surface reacting with molecular iodine: Experimental and theoretical study

et al. 2009

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“…In addition, there is now a growing set of simulations for halogens on metallic surfaces (e.g. chlorine [7][8][9] , bromine 10,11 or iodine 12 ). Both for alkali metals and for halogens as adsorbates, there are general questions such as the geometry, binding energies, diffusion barriers, charge transfer and the binding mechanism.…”

Section: Introductionmentioning

confidence: 99%

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)R30°–Cl, and Ni(111)(2×2)–K

Doll

2003

Surface Science

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Nickel bulk, the low index surfaces and the adsorbate systems Ni(111) ( √ 3 × √ 3)R30 • -Cl, and Ni(111)(2 × 2)-K are studied with gradient corrected density functional calculations. It is demonstrated that an approach based on Gaussian type orbitals is capable of describing these systems. The preferred adsorption sites and geometries are in good agreement with the experiments. Compared to non-magnetic substrates, there does not appear to be a huge difference concerning the structural data and charge distribution. The magnetic moment of the nickel atoms closest to the adsorbate is reduced, and oscillations of the magnetic moments within the first few layers are observed in the case of chlorine as an adsorbate. The trends observed for the Mulliken populations of the adsorbates are consistent with changes in the core levels.

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Halogen Adsorption on Metals

Andryushechkin

2015

Surface and Interface Science

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The first-principle study of the iodine-modified silver surfaces

Cited by 21 publications

References 29 publications

Local structure of the Ag(100) surface reacting with molecular iodine: Experimental and theoretical study

Local structure of the Ag(100) surface reacting with molecular iodine: Experimental and theoretical study

Density functional study of Ni bulk, surfaces and the adsorbate systems Ni(111)R30°–Cl, and Ni(111)(2×2)–K

Halogen Adsorption on Metals

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