Theory of the Eigler-swith

We suggest a simple model to describe the reversible field-induced transfer of a single Xe-atom in a scanning tunneling microscope, --- the Eigler-switch. The inelasticly tunneling electrons give rise to fluctuating forces on and damping of the Xe-atom resulting in an effective current dependent temperature. The rate of transfer is controlled by the well-known Arrhenius law with this effective temperature. The directionality of atom transfer is discussed, and the importance of use of non-equlibrium-formalism for the electronic environment is emphasized. The theory constitutes a formal derivation and generalization of the so-called Desorption Induced by Multiple Electron Transitions (DIMET) point of view.Comment: 13 pages (including 2 figures in separate LaTeX-files with ps-\specials), REVTEX 3.

Surface Screening Charge and Effective Charge

The charge on an atom at a metallic surface in an electric field is defined as the field-derivative of the force on the atom, and this is consistent with definitions of effective charge and screening charge. This charge can be found from the shift in the potential outside the surface when the atoms are moved. This is used to study forces and screening on surface atoms of Ag(001) c$(2\times 2)$ -- Xe as a function of external field. It is found that at low positive (outward) fields, the Xe with a negative effective charge of -0.093 $|{e}|$ is pushed into the surface. At a field of 2.3 V \AA$^{-1}$ the charge changes sign, and for fields greater than 4.1 V \AA$^{-1}$ the Xe experiences an outward force. Field desorption and the Eigler switch are discussed in terms of these results.Comment: 4 pages, 1 figure, RevTex (accepted by PRL

Fermi level alignment in molecular nanojunctions and its relation to charge transfer

The alignment of the Fermi level of a metal electrode within the gap of the hi ghest occupied (HOMO) and lowest unoccupied orbital (LUMO) of a molecule is a key quantity in molecular electronics, which can vary the electron transparency of a single molecule junction by orders of magnitude. We present a quantitative analysis of the relation between this level alignment (which can be estimated from charging free molecules) and charge transfer for bipyridine and biphenyl dithiolate (BPDT) molecules attached to gold leads based on density functional theory calculations. For both systems the charge distribution is defined by a balance between Pauli repulsion with subsequent electrostatic screening and the filling of the LUMO, where bipyridine loses electrons to the leads and BPDT gains electrons. As a direct consequence the Fermi level of the metal is found close to the LUMO for bipyridine and close to the HOMO for BPDT

Site determination and thermally assisted tunneling in homogenous nucleation

A combined low-temperature scanning tunneling microscopy and density functional theory study on the binding and diffusion of copper monomers, dimers, and trimers adsorbed on Cu(111) is presented. Whereas atoms in trimers are found in fcc sites only, monomers as well as atoms in dimers can occupy the stable fcc as well as the metastable hcp site. In fact the dimer fcc-hcp configuration was found to be only 1.3 meV less favorable with respect to the fcc-fcc configuration. This enables a confined intra-cell dimer motion, which at temperatures below 5 K is dominated by thermally assisted tunneling.Comment: 4 pages, 4 figure

First principles theory of inelastic currents in a scanning tunneling microscope

A first principles theory of inelastic tunneling between a model probe tip and an atom adsorbed on a surface is presented, extending the elastic tunneling theory of Tersoff and Hamann. The inelastic current is proportional to the change in the local density of states at the center of the tip due to the addition of the adsorbate. We use the theory to investigate the vibrational heating of an adsorbate below an STM tip. We calculate the desorption rate of H from Si(100)-H(2$\times$1) as function of the sample bias and tunnel current, and find excellent agreement with recent experimental data.Comment: 5 pages, RevTeX, epsf file

Quantum Breaking of Elastic String

Breaking of an atomic chain under stress is a collective many-particle tunneling phenomenon. We study classical dynamics in imaginary time by using conformal mapping technique, and derive an analytic formula for the probability of breaking. The result covers a broad temperature interval and interpolates between two regimes: tunneling and thermal activation. Also, we consider the breaking induced by an ultrasonic wave propagating in the chain, and propose to observe it in an STM experiment.Comment: 8 pages, RevTeX 3.0, Landau Institute preprint 261/643

Atomic Scale Memory at a Silicon Surface

The limits of pushing storage density to the atomic scale are explored with a memory that stores a bit by the presence or absence of one silicon atom. These atoms are positioned at lattice sites along self-assembled tracks with a pitch of 5 atom rows. The writing process involves removal of Si atoms with the tip of a scanning tunneling microscope. The memory can be reformatted by controlled deposition of silicon. The constraints on speed and reliability are compared with data storage in magnetic hard disks and DNA.Comment: 13 pages, 5 figures, accepted by Nanotechnolog

Atomic Tunneling from a STM/AFM tip: Dissipative Quantum Effects from Phonons

We study the effects of phonons on the tunneling of an atom between two surfaces. In contrast to an atom tunneling in the bulk, the phonons couple very strongly, and qualitatively change the tunneling behavior. This is the first example of {\it ohmic} coupling from phonons for a two-state system. We propose an experiment in which an atom tunnels from the tip of an STM, and show how its behavior would be similar to the Macroscopic Quantum Coherence behavior predicted for SQUIDS. The ability to tune and calculate many parameters would lead to detailed tests of the standard theories. (For a general intro to this work on the on the World-Wide-Web: http://www.lassp.cornell.edu. Click on ``Entertaining Science Done Here'' and ``Quantum Tunneling of Atoms'')Comment: 12 pages, ReVTex3.0, two figures (postscript). This is a (substantially) revised version of cond-mat/9406043. More info (+ postscript text) at : http://www.lassp.cornell.edu/ardlouis/publications.htm

Quantum Coherence Oscillations in Antiferromagnetic Chains

Macroscopic quantum coherence oscillations in mesoscopic antiferromagnets may appear when the anisotropy potential creates a barrier between the antiferromagnetic states with opposite orientations of the Neel vector. This phenomenon is studied for the physical situation of the nuclear spin system of eight Xe atoms arranged on a magnetic surface along a chain. The oscillation period is calculated as a function of the chain constant. The environmental decoherence effects at finite temperature are accounted assuming a dipole coupling between the spin chain and the fluctuating magnetic field of the surface. The numerical calculations indicate that the oscillations are damped by a rate $\sim (N-1)/ \tau$, where $N$ is the number of spins and $\tau$ is the relaxation time of a single spin.Comment: 10 pages, Latex, two postscript figures; submitted to Phys. Rev.