期刊
SURFACE SCIENCE
卷 493, 期 1-3, 页码 200-205出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0039-6028(01)01217-1
关键词
Ab initio; quantum chemical methods and calculations; computer simulations; equilibrium thermodynamics and statistical; mechanics; Monte Carlo simulations; silicon; silver; low index single crystal surfaces
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据