Reference : Unequal-sphere packing model for the structural arrangement of the well-ordered adsor...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Chemistry
http://hdl.handle.net/10993/24977
Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system
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Tkatchenko, Alexandre mailto [Laboratorio de Nanotecnologia e Ingenieria Molecular, Area de Electroquimica, Departamento de Quimica, Av. San Rafael Atlixco No. 186, Col. Vicentina, Del. Iztapalapa, C.P. 09340 Mexico, D.F., Mexico]
Batina, Nikola [Laboratorio de Nanotecnologia e Ingenieria Molecular, Area de Electroquimica, Departamento de Quimica, Av. San Rafael Atlixco No. 186, Col. Vicentina, Del. Iztapalapa, C.P. 09340 Mexico, D.F., Mexico]
2004
Physical Review. B: Condensed Matter and Materials Physics
American Physical Society
70
19
1-8
Yes (verified by ORBilu)
International
1098-0121
1550-235X
Woodbury
NY
[en] adsorbate-substrate ; atomic ; spheres
[en] In order to understand the well-ordered adsorbate-substrate systems at atomic level, a method is developed based on the simulation of packing arrangements for layers of unequal spheres, in three-dimensional space. The model, based on geometrical principles, is developed for fee structure consisting of two hexagonal ordered layers. During simulation, adsorbate spheres were accommodated in different positions, forming a great variety of structures, in dependence of the intersphere distance of the upper layer spheres. Using the average height of the adsorbate layer on the flat substrate as a determinant parameter, several specific structures have been selected as the most probable: (√3 x √3)R30°, (√7 x √7)R19.1°, and (3 x 3). Indeed, they correspond to typical accommodations of the iodine adatoms on the Pt(111) surface, earlier found in experimental studies, which clearly supports the validity of our model. The model developed in our study could completely and satisfactorily describe the accommodation process of the iodine adlayer on the Pt(111) surface. This methodology could be of great help for interpretation of scanning tunneling microscopy images, better understanding of adlayer structures, and design of adsorbate-substrate systems with exciting properties.
http://hdl.handle.net/10993/24977
10.1103/PhysRevB.70.195403

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