Article (Scientific journals)
Comprehensive study of the potential energy surface minima of a monolayer on (111) surface
Tkatchenko, Alexandre
2007In Physical Review. B, Condensed Matter and Materials Physics, 75 (8)
Peer reviewed
 

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Abstract :
[en] The potential energy landscape of a monolayer adsorbed on well-ordered (111) surface is analyzed for periodic cells with a variable number of adsorbate (Nads) and substrate (Nsub) particles. The atom-surface potential is described by the first Fourier series term with variable corrugation, while the lateral interaction in the monolayer is modeled by a repulsive exponential term. Special attention is devoted to the determination of the total number of minima for given Nads and Nsub and the probability of relaxation to the global minimum in each of the unit cells, as well as the construction of the lowest energy versus coverage curve as a function of the atom-surface potential corrugation. We find that the global appearance of the energy landscape in the majority of the unit cells is particularly simple, characterized by the global minimum positioned in a very wide basin and the high-energy minima forming a tail structure. However, this rule is broken for several unit cells when the corrugation of the atom-surface potential becomes large, making the location of the global minimum a rather difficult task. Despite the simplicity of our model, phase transitions from commensurate to striped incommensurate to hexagonal incommensurate rotated structures are observed. © 2007 The American Physical Society.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-33846981111
Author, co-author :
Tkatchenko, Alexandre ;  Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, Avenida San Rafael Atlixco 186 Col. Vicentina, AP. 55-534, 09340, Distrito Federal, Mexico
External co-authors :
yes
Title :
Comprehensive study of the potential energy surface minima of a monolayer on (111) surface
Publication date :
2007
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
Volume :
75
Issue :
8
Peer reviewed :
Peer reviewed
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