Berlin 2008 – scientific programme

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O: Fachverband Oberflächenphysik

O 51: Metal Substrates: Adsorption of Organic/Bio Molecules III

O 51.12: Talk

Wednesday, February 27, 2008, 18:00–18:15, MA 041

Interaction of scanning tunneling microscopy tip with adatoms and molecules on metal surfaces: ab initio studies — •Kun Tao¹, Valeri S. Stepanyuk¹, Dmitri I. Bazhanov², and Patrick Bruno¹ — ¹Max-Planck-Institut fur Mikrostrukturphysik, Weinberg 2, 06120 Halle, Germany — ²Faculty of Physics, Moscow state University, 119899 Moscow, Russia

We perform ab initio calculations of the interaction of the STM tip with magnetic adatoms and molecules on metal surfaces. We apply density functional theory (DFT) based methods (SIESTA, VASP) and perform calculations in the fully relaxed geometries for the tip and the substrate. Both interactions with nonmagnetic and magnetic tips are studied. We concentrate on 3d transition metal adatoms supported on Cu(100) and Cu(111) surfaces. The interaction of the tip with molecule-metal sandwich, consisting of the benzene molecule and 3d adatom, is discussed. Our study reveals that electronic states and magnetic moments of adatoms can be drastically changed by interaction with tip. We also show that magnetic coupling between the tip and the adatom can be manipulated by approaching the tip to the substrate.