Mo(112) 表面的铋层:DFT 研究

IF 2.1 4区 化学 Q3 CHEMISTRY, PHYSICAL Surface Science Pub Date : 2024-07-28 DOI:10.1016/j.susc.2024.122567
I.N. Yakovkin, N.V. Petrova
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引用次数: 0

摘要

对吸附在 Mo(112) 表面的铋层进行的相对论 DFT 计算表明,铋原子倾向于占据沟槽中的吸附位点,并在半单层覆盖时形成矩形 p(2 × 1) 结构。对于完整的铋单层来说,最理想的结构是居中的 c(2 × 1) 结构,其中一半的铋原子位于行间位置。沿 Γ - X(相当于沿沟槽方向)没有发现铋诱导的表面态,这只能解释随着铋覆盖率的增加,EF 附近的能带结构和态密度发生了微小变化。相反,沿 Γ - Y 方向的能带结构变化却非常显著。具体来说,与铋吸附层产生的表面态有关的 SOC 分裂带向上移动并两次穿过 EF,从而成为价带。这一特征对于寻找纳米和自旋电子学的新型层状结构可能非常重要。
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Bi layers on the Mo(112) surface: A DFT study

Relativistic DFT calculations performed for Bi layers adsorbed on the Mo(112) surface have shown that Bi atoms tend to occupy adsorption sites in furrows and, at a half-monolayer coverage, form a rectangular p(2 × 1) structure. For a complete Bi monolayer, the most preferred structure is the centered c(2 × 1) structure, with one half of Bi adatoms in on-row sites. No Bi-induced surface states have been indicated along Γ – X, corresponding to the direction along furrows, which can explain only minor changes in the band structure and density of states in vicinity of EF with increasing Bi coverage. On the contrary, changes in the band structure along Γ – Y turn out to be very significant. Specifically, the SOC-splitting band, associated with surface states generated by the Bi adlayer, moves upward and twice crosses EF thus becoming a valence band. This feature may be important in the search for new layered structures for nano and spin-electronics.

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来源期刊
Surface Science
Surface Science 化学-物理:凝聚态物理
CiteScore
3.30
自引率
5.30%
发文量
137
审稿时长
25 days
期刊介绍: Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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