References of "Batina, Nikola"
     in
Bookmark and Share    
Full Text
Peer Reviewed
See detailPotential energy landscape of monolayer-surface systems governed by repulsive lateral interactions: The case of (3 x 3)-I-Pt(111)
Tkatchenko, Alexandre UL; Batina, Nikola; Galvan, Marcelo

in PHYSICAL REVIEW LETTERS (2006), 97(3),

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3x3) unit cell. Three ... [more ▼]

Combined density functional theory (DFT) and Monte Carlo (MC) approach is applied to study the potential energy landscape of four iodine atoms adsorbed on the Pt(111) surface in a (3x3) unit cell. Three critical points were identified: (3x3)-sym and (3x3)-asym, corresponding to structures well known from experimental studies, while the third one (3x3)-zigzag is a new structure not reported before. An interaction model fitted to DFT calculations allows us to explain the difference between arrangements of iodine monolayer in vacuum, air, and solution environments as a result of different repulsion regimes. [less ▲]

Detailed reference viewed: 62 (1 UL)
Full Text
Peer Reviewed
See detailDetailed characterization of (3X3) iodine adlayer on Pt(111) by unequal-sphere packing model
Tkatchenko, Alexandre UL; Batina, Nikola

in JOURNAL OF CHEMICAL PHYSICS (2005), 122(9),

A simple unequal-sphere packing model is applied to study the iodine (3x3) adlayer on the Pt(111) surface. By using a newly introduced parameter, defined as the average adsorbate height, three ... [more ▼]

A simple unequal-sphere packing model is applied to study the iodine (3x3) adlayer on the Pt(111) surface. By using a newly introduced parameter, defined as the average adsorbate height, three characteristic adlattices, (3x3)-sym, (3x3)-asym, and (3x3)-lin, have been selected and characterized in great detail, including the exact adatom registry. The (3x3)-sym iodine adlattice, observed in many experimental studies appears to be, on average, the closest one to the substrate surface. A special contour plot of average adsorbate height vs X and Y positions of the (3x3) iodine unit cell indicates the existence of two local minima which are related to preferential formation of (3x3)-sym and (3x3)-asym iodine adlattices. Our model gives good agreement with experimental findings, and explains the mechanism of preferential appearance of (3x3)-sym and (3x3)-asym structures. (C) 2005 American Institute of Physics. [less ▲]

Detailed reference viewed: 78 (2 UL)
Peer Reviewed
See detailUnequal-sphere packing model for simulation of the uniaxially compressed iodine adlayer on Au(111)
Tkatchenko, Alexandre UL; Batina, Nikola

in JOURNAL OF PHYSICAL CHEMISTRY B (2005), 109(46), 21710-21715

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 ... [more ▼]

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). [less ▲]

Detailed reference viewed: 66 (1 UL)
Full Text
Peer Reviewed
See detailUnequal-sphere packing model for the structural arrangement of the well-ordered adsorbate-substrate system
Tkatchenko, Alexandre UL; Batina, Nikola

in Physical Review. B: Condensed Matter and Materials Physics (2004), 70(19), 1-8

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 ... [more ▼]

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. [less ▲]

Detailed reference viewed: 158 (8 UL)