Abstract Adsorption of O and Cl on Tl/Si(111) is studied using density functional theory. The surface of the Cl-Tl/Si(111) system was found to be metallic while that for O-Tl/Si(111), semiconducting. It is found, however, that the O/Tl and Cl/Tl interactions in Tl/Si(111) are very similar in nature and lead to the formation of the Tl-O and Tl-Cl bilayers weakly bonded to the Si(111)-1 × 1 substrate. The spin polarization of the Tl-induced gap states, originally present in Tl/Si(111), is also suppressed in both systems.

中文翻译：

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O和Cl在Tl/Si(111)上的吸附——通过双层形成抑制自旋极化

摘要 利用密度泛函理论研究了O和Cl在Tl/Si(111)上的吸附。发现 Cl-Tl/Si(111) 系统的表面是金属的，而 O-Tl/Si(111) 系统的表面是半导体的。然而，发现 Tl/Si(111) 中的 O/Tl 和 Cl/Tl 相互作用在性质上非常相似，并导致形成与 Si(111) 弱键合的 Tl-O 和 Tl-Cl 双层)-1 × 1 基板。最初存在于 Tl/Si(111) 中的 Tl 诱导的间隙态的自旋极化在两个系统中也被抑制。