Article (Scientific journals)
Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations
Tkatchenko, Alexandre
2006In Physical Review. B, Condensed Matter and Materials Physics, 74 (23)
Peer reviewed
 

Files


Full Text
Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations .pdf
Publisher postprint (469.27 kB)
Download

All documents in ORBilu are protected by a user license.

Send to



Details



Abstract :
[en] The role of high-order atom-surface Fourier terms is analyzed for the monolayer with coverage θ= 3 7 on (111) surface in cells with variable number of adsorbate atoms, allowed to relax to obtain the global minimum in each of the unit cells. A Fourier expansion with one or two shells of reciprocal cell vectors is used and three different models for the lateral interactions in the monolayer are tested, from purely repulsive to a real HFD-B2 potential. It is found that the simple commensurate (7x7) R19.1° three-atom structure is the most stable only when the contribution of the second Fourier term is included. In contrast to the conventional view, higher corrugation of the single-term Fourier model favors incommensurability. Evidence is collected that the high-order Fourier terms are mandatory for the stabilization of commensurate structures of an infinite monolayer. © 2006 The American Physical Society.
Disciplines :
Physics
Identifiers :
eid=2-s2.0-33846354660
Author, co-author :
Tkatchenko, Alexandre ;  Departamento de Química, División de Ciencias Básicas e Ingeniería, Universidad Autónoma Metropolitana-Iztapalapa, San Rafael Atlixco 186, Vicentina, AP. 55-534, México D.F. 09340, México
External co-authors :
yes
Title :
Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations
Publication date :
2006
Journal title :
Physical Review. B, Condensed Matter and Materials Physics
ISSN :
1098-0121
Volume :
74
Issue :
23
Peer reviewed :
Peer reviewed
Available on ORBilu :
since 09 March 2016

Statistics


Number of views
82 (5 by Unilu)
Number of downloads
144 (3 by Unilu)

Scopus citations®
 
2
Scopus citations®
without self-citations
2
WoS citations
 
2

Bibliography


Similar publications



Contact ORBilu