Reference : Unequal-sphere packing model for simulation of the uniaxially compressed iodine adlay...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/24976
Unequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111)
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Tkatchenko, Alexandre mailto [Laboratorio de Nanotecnologia e Ingenieria Molecular, Area de Electroquimica > Departamento de Quimica]
Batina, Nikola [Laboratorio de Nanotecnologia e Ingenieria Molecular, Area de Electroquimica > Departamento de Quimica]
2005
JOURNAL OF PHYSICAL CHEMISTRY B
AMER CHEMICAL SOC
109
46
21710-21715
Yes (verified by ORBilu)
1520-6106
1155 16TH ST, NW, WASHINGTON, DC 20036 USA
[en] A simple unequal-sphere packing (USP) model, based on pure geometrical principles, was applied to study the centered-rectangular iodine c(p x root 3)R30 degrees adlayer on the Au(111) surface, well-known from surface X-ray structure (SXS), low energy electron diffraction (LEED) and scanning tunneling microscopy (STM) experiments. To reproduce the exact patterns observed in experiments, two selective conditions-minimum average adsorbate height and minimum adlayer roughness-were imposed. As a result, a series of adlayer patterns with c(p x root 3)R30 degrees symmetry (2.3 < p < 3), with precise structural details, including atomic registry and identification of the p-bisector as the most likely trajectory for the iodine adatom movement during the so-called uniaxial compression phenomenon, were identified. In addition, using the same model, the difference between the iodine adlayer arranged in hexagonal and centered-rectangular c(p x root 3)R30 degrees patterns, as in the case of Pt(111) and Au(111) surfaces, was investigated. Qualitative and quantitative comparison shows that iodine adatoms in these two arrangements differ significantly in atomic registry, distance from the substrate, and the adlayer corrugation. Our findings could be of special interest in the study of the nature of the iodine adatom bonding to different substrates (i.e., Au vs Pt).
http://hdl.handle.net/10993/24976
10.1021/jp052662m
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