First-principles study of the atomic-scale structure of clean silicon tips in dynamic force microscopy

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V. Caciuc
Physikalisches Institut, Westfälische Wilhelms Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany

H. Hölscher
Center for NanoTechnology (CeNTech), Gievenbecker Weg 11, D-48149 Münster, Germany and Physikalisches Institut, Westfälische Wilhelms Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany

S. Blügel
Institut für Festkörperforschung, Forschungszentrum Jülich, D-52425 Jülich, Germany

H. Fuchs
Center for NanoTechnology (CeNTech), Gievenbecker Weg 11, D-48149 Münster, Germany and Physikalisches Institut, Westfälische Wilhelms Universität Münster, Wilhelm-Klemm-Str. 10, D-48149 Münster, Germany

Received 10 February 2006; revised 16 March 2006; published 17 October 2006

Inthe present work we report on our ab initio pseudopotentialcalculations based on density functional theory to investigate the atomic-scalebehavior of clean silicon tips in noncontact atomic force microscopy(AFM). The AFM tip structures are modeled by silicon clusterswith [111] and [001] termination. The structural changes induced bytheir reciprocal interaction are investigated by calculating the short-range chemicalforces during a vertical approach and retraction of one silicontip on top of another tip. For a specific tipgeometry with [111] termination, the theoretical force curves exhibit anhysteretic behavior only at the first approach and retraction cycle.The absence of this effect at the second scan isdue to sharpening of the initially blunt tip via short-rangechemical forces. A specific finger print of the [001]-oriented tipis an energy dissipation induced by a breaking and formationprocess of a chemical bond between two silicon atoms underits apex atom.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.74.165318
DOI:	10.1103/PhysRevB.74.165318
PACS:	68.37.Ps; 71.15.Dx 68.37.Ps Atomic force microscopy (AFM) of surfaces, interfaces and thin films 71.15.Dx Computational methodology (condensed matter electronic structure) including Brillouin zone sampling, iterative diagonalization, pseudopotential construction YEAR: 2006
KEYWORDS:	ab initio calculations, pseudopotential methods, density functional theory, atomic force microscopy, silicon

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