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.

Imaging Xe with a low-temperature scanning tunneling microscope

We have obtained images of individual Xe atoms adsorbed on a Ni(110) surface using a low-temperature scanning tunneling microscope (STM). The atom-on-jellium model has been used to calculate the apparent height of a Xe atom as imaged with the STM and the result is found to be in good agreement with experiment. We conclude that the Xe 6s resonance, although lying close to the vacuum level, is the origin of the Fermi-level local state density which renders Xe ‘‘visible’’ in the STM

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

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

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

Spontaneous magnetization of aluminum nanowires deposited on the NaCl(100) surface

We investigate electronic structures of Al quantum wires, both unsupported and supported on the (100) NaCl surface, using the density-functional theory. We confirm that unsupported nanowires, constrained to be linear, show magnetization when elongated beyond the equilibrium length. Allowing ions to relax, the wires deform to zig-zag structures with lower magnetization but no dimerization occurs. When an Al wire is deposited on the NaCl surface, a zig-zag geometry emerges again. The magnetization changes moderately from that for the corresponding unsupported wire. We analyse the findings using electron band structures and simple model wires.Comment: submitted to PHys. Rev.

Interaction between Kondo impurities in a quantum corral

We calculate the spectral densities for two impurities inside an elliptical quantum corral using exact diagonalization in the relevant Hilbert subspace and embedding into the rest of the system. For one impurity, the space and energy dependence of the change in differential conductance $\Delta = dI/dV$ observed in the quantum mirage experiment is reproduced. In presence of another impurity, $\Delta = dI/dV$ is very sensitive to the hybridization between impurity and bulk. The impurities are correlated ferromagnetically between them. A hopping $\gtrsim 0.15$ eV between impurities destroy the Kondo resonance.Comment: 4 pages, 4 figure

Flat-Band Ferromagnetism in Organic Polymers Designed by a Computer Simulation

By coupling a first-principles, spin-density functional calculation with an exact diagonalization study of the Hubbard model, we have searched over various functional groups for the best case for the flat-band ferromagnetism proposed by R. Arita et al. [Phys. Rev. Lett. {\bf 88}, 127202 (2002)] in organic polymers of five-membered rings. The original proposal (poly-aminotriazole) has turned out to be the best case among the materials examined, where the reason why this is so is identified here. We have also found that the ferromagnetism, originally proposed for the half-filled flat band, is stable even when the band filling is varied away from the half-filling. All these make the ferromagnetism proposed here more experimentally inviting.Comment: 11 pages, 13figure

Auxiliary-level-assisted operations with charge qubits in semiconductors

We present a new scheme for rotations of a charge qubit associated with a singly ionized pair of donor atoms in a semiconductor host. The logical states of such a qubit proposed recently by Hollenberg et al. are defined by the lowest two energy states of the remaining valence electron localized around one or another donor. We show that an electron located initially at one donor site can be transferred to another donor site via an auxiliary molecular level formed upon the hybridization of the excited states of two donors. The electron transfer is driven by a single resonant microwave pulse in the case that the energies of the lowest donor states coincide or two resonant pulses in the case that they differ from each other. Depending on the pulse parameters, various one-qubit operations, including the phase gate, the NOT gate, and the Hadamard gate, can be realized in short times. Decoherence of an electron due to the interaction with acoustic phonons is analyzed and shown to be weak enough for coherent qubit manipulation being possible, at least in the proof-of-principle experiments on one-qubit devices.Comment: Extended version of cond-mat/0411605 with detailed discussion of phonon-induced decoherence including dephasing and relaxation; to be published in JET

Spatially-resolved electronic and vibronic properties of single diamondoid molecules

Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps, optical properties, thermal transport, and mechanical strength at the nanoscale. The recently-discovered higher diamondoids (each containing more than three diamond cells) have thus generated much excitement in regards to their potential versatility as nanoscale devices. Despite this excitement, however, very little is known about the properties of isolated diamondoids on metal surfaces, a very relevant system for molecular electronics. Here we report the first molecular scale study of individual tetramantane diamondoids on Au(111) using scanning tunneling microscopy and spectroscopy. We find that both the diamondoid electronic structure and electron-vibrational coupling exhibit unique spatial distributions characterized by pronounced line nodes across the molecular surfaces. Ab-initio pseudopotential density functional calculations reveal that the observed dominant electronic and vibronic properties of diamondoids are determined by surface hydrogen terminations, a feature having important implications for designing diamondoid-based molecular devices.Comment: 16 pages, 4 figures. to appear in Nature Material