Structure and stability of silicene on Ag(111) reconstructions from grazing incidence x-ray diffraction and density functional theory

Quantitative determination of atomic buckling of silicene by atomic force microscopy

“…The experimental ∆Z values agree well with the theoretical ones for each phase, varying in the range of 0.75 to 0.97Å (∆Zexp) and 0.84 to 1.15Å (∆ZDFT), respectively. Our estimation of the buckling in the 4 × 4 and 2 √ 3 phases is also in agreement with previous theoretical works (∼0.84Å and ∼1.12Å) (60)(61)(62) whereas, for the √ 13 phase, larger discrepancies are obtained compared to values in the literature (0.71 to 1.39Å) (49,60,61). Note finally that our buckling estimate extracted from lowtemperature data agrees with most of the structures previously analyzed at room temperature.…”

“…Comparison between Atomic Buckling Determined via Force Spectroscopy and State of the Art. To date, the intrinsic atomic buckling of silicene structures was obtained by combining STM imaging or X-ray diffraction techniques at room temperature with DFT calculations (57,61). Although STM possesses a picometer precision in the Z direction, the technique is primarily sensitive to LDOS that can hamper an accurate buckling estimation.…”

Resolving the structure of the striped Ge layer on Ag(111):Ag2Ge surface alloy with alternate fcc and hcp domains

“…Similar to the procedure adopted in ref. [5,13], the bottom two layers were kept fixed at the equilibrium theoretical positions. The 10 th layer on top is modeled as a Ag2Ge surface alloy following the SXRD results.…”

“…In particular, there is no consensus about the formation of a layer of germanene or of a Ag-Ge alloy. Surface X-ray diffraction (SXRD) is very well adapted for elucidating the structure of ordered surface reconstructions, and we have recently used it to successfully determine the precise atomic positions for the various silicene epitaxial layers on Ag(111) [12,13].…”

Adsorption of Copc Molecules on Monolayer Silicene

“…为一个全新研究领域。 表面上的单个原子或分子由于其丰富的物理化学等性质 [1] ， 已经成为量子器件 [2,3] 以及催化科学 [4,5] 等领域的研究热点。表面超结构为实现有 序的单原子或分子吸附提供了可靠的模板。在不同的生长温度和表面覆盖度下， Ag(111)衬底上形成的单层硅烯的超结构可以有很多种，如 (4 × 4)、(√13 × √13) 及(2√3 × 2√3)。另外，硅烯作为一种单原子层材料，对环境的敏感性应与石墨烯 类似，通过分子吸附可以实现对其电子结构的调控 [6] 。因此，可以通过分子的表 面吸附来开发硅烯的电子学应用功能 [7] 。Ag(111)衬底上硅烯的研究主要集中在电 子态结构和原子结构 [8][9][10][11][12][13][14][15][16][17][18][19][20][21][22] ，而与衬底的相互作用强度、电荷转移以及分子的吸附 行为的研究报道还相对较少。本文利用原位硅烯薄膜制备，分子沉积，扫描隧道 显微镜(STM)和扫描隧道谱(STS)，研究了 Ag( 111…”