Journal
SURFACE SCIENCE
Volume 493, Issue 1-3, Pages 200-205Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0039-6028(01)01217-1
Keywords
Ab initio; quantum chemical methods and calculations; computer simulations; equilibrium thermodynamics and statistical; mechanics; Monte Carlo simulations; silicon; silver; low index single crystal surfaces
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According to the recent STM measurements and first principles calculations, the ground state structure of Ag adsorbed Si(1 1 1) surface is the inequivalent triangle (IET) structure not but the honeycomb chained triangle (HCT) structure. A simplified theoretical model to describe the phase transition from HCT to IET is introduced. The interaction parameters in the model Hamiltonian are estimated from the first principles calculation based on the density functional theory, The properties related to the phase transition and the Debye-Waller (D-NV) factor are calculated with the Monte Carlo simulation, The calculated D-W factor takes the relatively large value corresponding to the thermal fluctuation of the surface Ag atoms and it qualitatively agrees with the experimental one. (C) 2001 Elsevier Science B.V, All rights reserved.
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