Article (Scientific journals)
Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system
TKATCHENKO, Alexandre; Batina, Nikola
2004In Physical Review. B, Condensed Matter and Materials Physics, 70 (19), p. 1-8
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Keywords :
adsorbate-substrate; atomic; spheres
Abstract :
[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.
Disciplines :
Chemistry
Identifiers :
eid=2-s2.0-12344335365
Author, co-author :
TKATCHENKO, Alexandre ;  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
External co-authors :
yes
Title :
Unequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system
Publication date :
2004
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1550-235X
Publisher :
American Physical Society, Woodbury, United States - New York
Volume :
70
Issue :
19
Pages :
1-8
Peer reviewed :
Peer Reviewed verified by ORBi
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