Models of the interaction of metal tips with insulating surfaces

Trevethan, Thomas, Watkins, Matthew and Shluger, Alexander L. (2012) Models of the interaction of metal tips with insulating surfaces. Beilstein Journal of Nanotechnology, 3 (1). pp. 329-335. ISSN 2190-4286

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Models of the interaction of metal tips with insulating surfaces
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We present the results of atomistic simulations of metallic atomic-force-microscopy tips interacting with ionic substrates, with atomic resolution. Chromium and tungsten tips are used to image the NaCl(001) and MgO(001) surfaces. The interaction of the tips with the surface is simulated by using density-functional-theory calculations employing a mixed Gaussian and plane-wave basis and cluster-tip models. In each case, the apex of the metal cluster interacts more attractively with anions in the surfaces than with cations, over the range of typical imaging distances, which leads to these sites being imaged as raised features (bright) in constantfrequency-shift images. We compare the results of the interaction of a chromium tip with the NaCl surface, with calculations employing exclusively plane-wave basis sets and a fully periodic tip model, and demonstrate that the electronic structure of the tip model employed can have a significant quantitative effect on calculated forces when the tip and surface are clearly separated. © 2012 Trevethan et al.

Additional Information:This article is part of the Thematic Series "Noncontact atomic force microscopy"
Keywords:Atomic resolution, Atomistic simulations, Density functional theory calculations, Gaussians, Imaging distances, Insulating surfaces, Ionic surfaces, Metal cluster, Metal tip, Metallic asperities, MgO (001) surface, NaCl surface, Plane wave basis, Plane-wave basis set, Quantitative effects, Surface interactions, Tungsten tip, Atomic force microscopy, Chromium, Density functional theory, Electronic structure, Sodium chloride, Tungsten, Computer simulation
Subjects:F Physical Sciences > F300 Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:17707
Deposited On:19 Aug 2015 14:12

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