Surface-tip interactions in noncontact atomic-force microscopy on reactive surfaces: Si(111)

Pérez, Rúben; Štich, Ivan; Payne, Michael; Terakura, Kiyoyuki

doi:10.1103/physrevb.58.10835

Cited by 213 publications

(191 citation statements)

References 39 publications

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“…To summarize, we have shown that using dangling bond terminated Si tips offers an opportunity for chemically resolved imaging of the CaF 2 , Al 2 O 3 , TiO 2 , and MgO surfaces due to stronger interaction with the surface anions. Similar results have been obtained for the insulating CaCO 3 10 1 14 surface [19] and semiconductor surfaces Si(111) [16], GaAs(110), and InP(110) [7] with the contrast mechanism in images predicted to be due to the formation of covalent bonds between the tip apex and the surface. For binary semiconductors this is also always strongest over anions in the surface, suggesting that with reactive silicon tips, the source of contrast in images on semiconductors and insulators is immediately evident.…”

Section: -3supporting

confidence: 69%

“…However, the ground-state properties of these systems are well reproduced in DFT, so this error does not affect our conclusions. The silicon tip used in this study consists of a ten-atom silicon cluster with a single dangling bond at the apex and its base terminated by hydrogen [16]. The one-electron state of the dangling bond is split from other occupied states of the Si tip modeling the Si valence band.…”

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Interaction of Silicon Dangling Bonds with Insulating Surfaces

et al. 2004

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We use first principles density functional theory calculations to study the interaction of a model dangling bond silicon tip with the surfaces of CaF 2 , Al 2 O 3 , TiO 2 , and MgO. In each case the strongest interaction is with the highest anions in the surface. We show that this is due to the onset of chemical bonding with the surface anions, which can be controlled by an electric field across the system. Combining our results and previous studies on semiconductor surfaces suggests that using dangling bond Si tips can provide immediate identification of surface species in atomically resolved noncontact atomic force microscopy and facilitate selective measurements of short-range interactions with surface sites.

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Section: -3supporting

confidence: 69%

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confidence: 99%

Interaction of Silicon Dangling Bonds with Insulating Surfaces

et al. 2004

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“…The parameters for the Morse potential are chosen as proposed for silicon by Pérez et al 16 The resulting potential curve is shown in the red solid graph in Fig. 1͑a͒.…”

Section: Repulsive Interactionsmentioning

confidence: 99%

Repulsive interaction and contrast inversion in noncontact atomic force microscopy imaging of adsorbates

et al. 2008

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To understand contrast formation in atomic resolution noncontact atomic force microscopy ͑NC-AFM͒, we investigate whether or not repulsive tip-sample interaction contributes to contrast formation. We relate attractive and repulsive interactions to contrast features depending on both oscillating amplitude and measured detuning. Simulations based on a Morse potential illustrate the mechanism behind contrast inversion due to repulsive interactions above an adsorbate on the surface. Experimental NC-AFM images of adsorbates on mica and TiO 2 surfaces confirm our simulations. Furthermore, we discuss the influence of the topography feedback loop on contrast formation above adsorbates, which illustrates that data interpretation can become rather delicate for constant-detuning images.

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“…In the simulations of this work, the surface was mimicked using a repeated slab geometry with four layers of silicon (the lowest of them saturated with hydrogen atoms). Two tips were considered: the first was a tungsten bcc pyramid pointing in the (111) direction, with 20 atoms; the second tip was made of ten silicon atoms [15], in which all dangling-bonds were saturated with hydrogen atoms except that of the apex. The wave-functions of the surface and tips were calculated within DFT in its local density approximation [16] (LDA), using the S code [17,18].…”

Section: The Cits Maps Of ∂I(x Y V)/∂v Are Obtained From I(x Y V)mentioning

confidence: 99%

Tip and Surface Determination from Experiments and Simulations of Scanning Tunneling Microscopy and Spectroscopy

et al. 2005

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We present a very efficient and accurate method to simulate scanning tunneling microscopy images and spectra from first-principles density functional calculations. The wave-functions of the tip and sample are calculated separately on the same footing, and propagated far from the surface using the vacuum Green's function. This allows to express the Bardeen matrix elements in terms of convolutions, and to obtain the tunneling current at all tip positions and bias voltages in a single calculation. The efficiency of the method opens the door to real time determination of both tip and surface composition and structure, by comparing experiments to simulated images for a variety of precomputed tips. Comparison with the experimental topography and spectra of the Si(111)-(7×7) surface show a much better agreement with Si than with W tips, implying that the metallic tip is terminated by silicon.PACS numbers: 68.37. Ef, 07.79.Cz, 68.35.Bs The development of scanning tunneling microscopy [1] (STM) and spectroscopy (STS) has provided an unprecedented knowledge about a rich variety of surface science aspects [2,3]. STM and STS convey information about the local geometric and electronic structure of metallic and semiconducting surfaces, which has extensively served to unravel their atomic arrangements and reconstructions, but also to analyze surface defects, study adsorbate-covered solid samples or monitor dynamic surface processes like oxidation or diffusion, to give only some examples. The feasibility of atom by atom chemical analysis was dreamed of since an early stage, due to the unique combination of spatial and energetic resolutions. Currently, STM achieves atomic resolution routinely, while discrimination between atomic species has been reported in particular cases. However, a detailed structural analysis, directly from the experiments, is generally far from a minor task, because structural and electronic properties intermixed in the STM images. An even more fundamental difficulty is the lack of control and knowledge on the composition and structure of the tip. This is particularly crucial in the case of STS, where tip states can entirely modify the spectra. As a result of these uncertainties, a careful comparison with theoretical simulations is generally needed to interpret safely the experimental information. To such an end, much progress has been done towards the theory of STM [4] since the pioneering use of perturbation theory by Bardeen [5]. Tersoff and Hamann (TH) [6], made the additional assumption that the tunnel current is dominated by a single s-state of the tip, what leads to a simple expression involving only the local density of states (DOS) of the surface. When experiments are highly reproducible, regardless of the tip used, this can be sufficient. However, approaches beyond TH [2,7,8], which include the electronic structure of the tip, have been necessary to explain many observations, like bias-dependent images or negative differential resistances. On the other hand, non-perturbative approaches, which ...

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Surface-tip interactions in noncontact atomic-force microscopy on reactive surfaces: Si(111)

Cited by 213 publications

References 39 publications

Interaction of Silicon Dangling Bonds with Insulating Surfaces

Interaction of Silicon Dangling Bonds with Insulating Surfaces

Repulsive interaction and contrast inversion in noncontact atomic force microscopy imaging of adsorbates

Tip and Surface Determination from Experiments and Simulations of Scanning Tunneling Microscopy and Spectroscopy

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