First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction

We present a systematic study of the atomic and electronic structure of the Si(111)-(5x2)-Au reconstruction using first-principles electronic structure calculations based on the density functional theory. We analyze the structural models proposed by Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], those proposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and a completely new structure that was found during our structural optimizations. We study in detail the energetics and the structural and electronic properties of the different models. For the two most stable models, we also calculate the change in the surface energy as a function of the content of silicon adatoms for a realistic range of concentrations. Our new model is the energetically most favorable in the range of low adatom concentrations, while Erwin's "5x2" model becomes favorable for larger adatom concentrations. The crossing between the surface energies of both structures is found close to 1/2 adatoms per 5x2 unit cell, i.e. near the maximum adatom coverage observed in the experiments. Both models, the new structure and Erwin's "5x2" model, seem to provide a good description of many of the available experimental data, particularly of the angle-resolved photoemission measurements

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

Massively parallel computing on an organic molecular layer

Current computers operate at enormous speeds of ~10^13 bits/s, but their principle of sequential logic operation has remained unchanged since the 1950s. Though our brain is much slower on a per-neuron base (~10^3 firings/s), it is capable of remarkable decision-making based on the collective operations of millions of neurons at a time in ever-evolving neural circuitry. Here we use molecular switches to build an assembly where each molecule communicates-like neurons-with many neighbors simultaneously. The assembly's ability to reconfigure itself spontaneously for a new problem allows us to realize conventional computing constructs like logic gates and Voronoi decompositions, as well as to reproduce two natural phenomena: heat diffusion and the mutation of normal cells to cancer cells. This is a shift from the current static computing paradigm of serial bit-processing to a regime in which a large number of bits are processed in parallel in dynamically changing hardware.Comment: 25 pages, 6 figure

Gd disilicide nanowires attached to Si(111) steps

Self-assembled electronic devices, such as quantum dots or switchable molecules, need self-assembled nanowires as connections. We explore the growth of conducting Gd disilicide nanowires at step arrays on Si(111). Atomically smooth wires with large aspect ratios are formed at low coverage and high growth rate (length >1 micron, width 10nm, height 0.6nm). They grow parallel to the steps in the [-1 1 0 ] direction, which is consistent with a lattice match of 0.8% with the a-axis of the hexagonal silicide, together with a large mismatch in all other directions. This mechanism is similar to that observed previously on Si(100). In contrast to Si(100), the wires are always attached to step edges on Si(111) and can thus be grown selectively on regular step arrays.Comment: 3 pages including 4 figure

Reversible Photomechanical Switching of Individual Engineered Molecules at a Surface

We have observed reversible light-induced mechanical switching for a single organic molecule bound to a metal surface. Scanning tunneling microscopy (STM) was used to image the features of an individual azobenzene molecule on Au(111) before and after reversibly cycling its mechanical structure between trans and cis states using light. Azobenzene molecules were engineered to increase their surface photomechanical activity by attaching varying numbers of tert-butyl (TB) ligands ("legs") to the azobenzene phenyl rings. STM images show that increasing the number of TB legs "lifts" the azobenzene molecules from the substrate, thereby increasing molecular photomechanical activity by decreasing molecule-surface coupling.Comment: related theoretical paper: cond-mat/061220

X-ray-Induced Reversible Switching of an Azobenzene Derivative Adsorbed on Bi(111)

We report on the adsorption of a submonolayer of di-m-cyanoazobenzene (DMC) on Bi(111) and on the reversible switching of these molecules induced by resonant X-ray illumination. DMC adsorbs in at least two configurations, the flat trans and the nonflat cis isomer. We find that in 0.8 monolayers at least 26% of the molecules change their configuration at 110 K by excitation of the N1s → LUMO transition at the azo group, and by a thermally induced back reaction at 120 K. Nonresonant excitation with X-ray light does not induce any reversible changes

Selective adsorption of metallocenes on clean and chemically modified Si(111) surfaces

Metallocene adsorption on clean Si(111) and CaF2/CaF1/Si(111) substrates has been investigated with scanning tunneling microscopy. The surface chemical composition is found to strongly change the adsorption site selectivity, leading to an enhanced edge selectivity on modified substrates. Templates with well-defined local chemical reactivity have been created via self-assembly. The selective adsorption of metallocenes on such tailored substrates facilitates patterning ordered arrays of magnetic nanowires and stripes on the single digit nanometer scale. ©1999 American Institute of Physics