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Lattice-gas Hamiltonian revisited: O-Pd(100)

机译:再论格状气哈密顿量:O-Pd(100)

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As an alternative to a cluster expansion (CE) based set of lateral pair-, trio-, quarto interactions between Oxygen adatoms on Pd(100) an analytical longer range elastic substrate mediated interaction with just 3 parameters is proposed to build a lattice-gas Hamiltonian.Both methods rely on the same set of adatom configuration energies of O-Pd(100) derived from first principles. The CE method derives interactions using a set of linear equations. The second method fits the parameters of an elastic interaction model to the configuration energies. The 3 parameters are an isotropic force constant, an anisotropic force constant and the surface Brillouin zone cutoff radius.Assumptions and methods for building a substrate mediated elastic interaction model are detailed. The model is extended to include multisite terms. The elastic interaction is repulsive for the two nearest neighbors, attractive for the 3rd and 4th nearest neighbors and has an oscillating S-3 tail.The results of both methods are compared and the reasons for differences are outlined. A key result of the analytical model is that multisite interactions amongst Oxygen adatoms on Pd(100) are marginal in contrast to the results of the CE method. The focus on pair interactions will allow analytical methods to derive surface order.Assumptions and limitations of both models are discussed and open questions are formulated.
机译:作为基于簇扩展(CE)的Pd(100)上氧原子之间横向对,三重,四重相互作用的一组替代方法,提出了仅具有3个参数的分析性更远距离弹性基质介导的相互作用,以构建晶格气哈密​​顿量(Hamiltonian)。这两种方法都依赖于从第一性原理推导的O-Pd(100)的同一组原子配置能。 CE方法使用一组线性方程式得出相互作用。第二种方法使弹性相互作用模型的参数适合于构型能量。这三个参数分别是各向同性力常数,各向异性力常数和表面布里渊区截止半径。详细介绍了建立底物介导的弹性相互作用模型的假设和方法。该模型已扩展为包括多站点条款。弹性相互作用对两个最近的邻居是排斥的,对第三和第四最近的邻居有吸引力,并且具有振荡的S-3尾巴。比较了两种方法的结果并概述了差异的原因。该分析模型的关键结果是,与CE方法的结果相比,Pd(100)上的氧吸附原子之间的多位相互作用很小。对偶相互作用的关注将使分析方法能够推导表面次序。讨论了两个模型的假设和局限性,并提出了开放性问题。

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