Multiple Slips in Atomic-Scale Friction: An Indicator for the Lateral Contact Damping

The occurrence of multiple jumps in 2D atomic-scale friction measurements is used to quantify the viscous damping accompanying the stick-slip motion of a sharp tip in contact with a NaCl(001) surface. Multiple slips are observed without apparent wear for normal forces between 13 and 91nN. For scans parallel to [100] directions, the tip jumps between minima of the substrate corrugation potential in a zigzag fashion. An algorithm is applied to determine histograms of lateral force jumps which characterize multiple slips. The same algorithm is used to classify multiple slips occurring in calculated lateral force maps. Comparisons between simulations and experiments indicate that the nanometer-sized contact is underdamped at intermediate loads (13-26nN) and becomes slightly overdamped at higher loads. The proposed procedure is a novel way to estimate the lateral contact damping which plays an important role in the interpretation of measurements of the velocity and temperature dependence of friction, of slip duration, and of the reduction of friction by applied perpendicular or parallel oscillation

Noncontact atomic force microscopy simulator with phase-locked-loop controlled frequency detection and excitation

A simulation of an atomic force microscope operating in the constant amplitude dynamic mode is described. The implementation mimics the electronics of a real setup including a digital phase-locked loop (PLL). The PLL is not only used as a very sensitive frequency detector, but also to generate the time-dependent phase shifted signal driving the cantilever. The optimum adjustments of individual functional blocks and their joint performance in typical experiments are determined in detail. Prior to testing the complete setup, the performances of the numerical PLL and of the amplitude controller were ascertained to be satisfactory compared to those of the real components. Attention is also focused on the issue of apparent dissipation, that is, of spurious variations in the driving amplitude caused by the nonlinear interaction occurring between the tip and the surface and by the finite response times of the various controllers. To do so, an estimate of the minimum dissipated energy that is detectable by the instrument upon operating conditions is given. This allows us to discuss the relevance of apparent dissipation that can be conditionally generated with the simulator in comparison to values reported experimentally. The analysis emphasizes that apparent dissipation can contribute to the measured dissipation up to 15% of the intrinsic dissipated energy of the cantilever interacting with the surface, but can be made negligible when properly adjusting the controllers, the PLL gains and the scan speed. It is inferred that the experimental values of dissipation usually reported in the literature cannot only originate in apparent dissipation, which favors the hypothesis of "physical" channels of dissipation

A Multi-scale Approach for Simulations of Kelvin Probe Force Microscopy with Atomic Resolution

The distance dependence and atomic-scale contrast observed in nominal contact potential difference (CPD) signals recorded by KPFM on surfaces of insulating and semiconducting samples, have stimulated theoretical attempts to explain such effects. We attack this problem in two steps. First, the electrostatics of the macroscopic tip-cantilever-sample system is treated by a finite-difference method on an adjustable nonuniform mesh. Then the resulting electric field under the tip apex is inserted into a series of atomistic wavelet-based density functional theory (DFT) calculations. Results are shown for a realistic neutral but reactive silicon nano-scale tip interacting with a NaCl(001) sample. Bias-dependent forces and resulting atomic displacements are computed to within an unprecedented accuracy. Theoretical expressions for amplitude modulation (AM) and frequency modulation (FM) KPFM signals and for the corresponding local contact potential differences (LCPD) are obtained by combining the macroscopic and atomistic contributions to the electrostatic force component generated at the voltage modulation frequency, and evaluated for several tip oscillation amplitudes A up to 10 nm. Being essentially constant over a few Volts, the slope of atomistic force versus bias is the basic quantity which determines variations of the atomic-scale LCPD contrast. Already above A = 0.1 nm, the LCPD contrasts in both modes exhibit almost the same spatial dependence as the slope. In the AM mode, this contrast is approximately proportional to $A^{-1/2}$, but remains much weaker than the contrast in the FM mode, which drops somewhat faster as A is increased. These trends are a consequence of the macroscopic contributions to the KPFM signal, which are stronger in the AM-mode and especially important if the sample is an insulator even at sub-nanometer separations where atomic-scale contrast appears.Comment: 19 pages, 13 figure

Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110): First-principles calculations

The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its perylene counterpart, PTCDA, are archetype organic semiconductors investigated experimentally over the past 20 years. We find that the bonding of the molecule to the substrate is highly site-selective, being determined by electron transfer to the LUMO of the molecule and local electrostatic attraction between negatively charged carboxyl oxygens and positively charged silver atoms in [1-10] atomic rows. The adsorption energy in the most stable site is 0.9eV. A similar mechanism is expected to govern the adsorption of PTCDA on Ag(110) as well.Comment: 8 pages, 4 figures, high-quality figures available upon reques

Design and Characterization of an Electrically Powered Single Molecule on Gold

The surface diffusion of individual molecules is of paramount importance in self-assembly processes and catalytic processes. However, the fundamental understanding of molecule diffusion peculiarities considering conformations and adsorption sites remain poorly known at the atomic scale. Here, we probe the 4′-(4-tolyl)-2,2′:6′,2″-terpyridine adsorbed on the Au(111) herringbone structure combining scanning tunneling microscopy and atomic force microscopy. Molecules are controllably translated by electrons excitations over the reconstruction, except at elbows acting as pinning centers. Experimental data supported by theoretical calculations show the formation of coordination bonds between the molecule and Au atoms of the surface. Using force spectroscopy, we quantify local variation of the surface potential and the lateral force required to move the molecule. We found an elevation of the diffusion barrier at elbows of the reconstruction of ∼100 meV compared to the rest of the surface

Theory of single atom manipulation with a scanning probe tip: Force signatures, constant-height, and constant-force scans

International audienceWe report theoretical results predicting the atomic manipulation of a silver atom on a Si(001) surface by a scanning probe tip, and providing insight into the manipulation phenomena. A molecular mechanics technique has been used, the system being described by a quantum chemistry method for the short-range interactions and an analytical model for the long-range ones. Taking into account several shapes, orientations, and chemical natures of the scanning tip, we observed four different ways to manipulate the deposited atom in a constant-height mode. In particular, the manipulation is predicted to be possible with a Si(111) tip for different tip shapes and adatom locations on the silicon surface. The calculation of the forces during the manipulation revealed that specific variations can be associated with each kind of process. These force signatures, such as the tip height signatures observed in scanning tunneling microscope experiments, could be used to deduce the process involved in an experiment. Finally, we present preliminary results about the manipulation in constant-force mode

Electrostatic interactions with dielectric samples in scanning probe microscopies

Electrostatic interactions between the conducting tip of a scanning probe microscope and a flat conductor coated with a thin or thick dielectric layer are treated analytically and numerically. Exact and compact approximate expressions for the capacitance, force, force gradient, electric field profiles, and their effective widths are derived for a spherical model tip by generalizing known solutions for the conducting sphere and sample problem. These expressions allow convenient modeling of various measurements involving voltage-biased probes, estimation of lateral resolution, and prediction of trends as a function of relevant parameters