Reference : Role of high-order Fourier terms for stability of monolayer-surface structures: Numer...
Scientific journals : Article
Physical, chemical, mathematical & earth Sciences : Physics
http://hdl.handle.net/10993/25392
Role of high-order Fourier terms for stability of monolayer-surface structures: Numerical simulations
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Tkatchenko, Alexandre mailto [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]
2006
Physical Review B - Condensed Matter and Materials Physics
74
23
Yes (verified by ORBilu)
International
10980121
[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.
http://hdl.handle.net/10993/25392
10.1103/PhysRevB.74.235440

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