How do gold nanowires break?

Suspended gold nanowires have recently been made in an ultrahigh vacuum and were imaged by electron microscopy. Using realistic molecular dynamics simulation, we study the mechanisms of formation, evolution, and breaking of these atomically thin Au nanowires under stress. We show how defects induce the formation of constrictions that eventually will form the one-atom chains. We find that these chains, before breaking, are five atoms long, which is in excellent agreement with experimental results. After the nanowire's rupture, we analyze the structure of the Au tip, which we believe will be universally present due to its highly symmetric nature.872

Theoretical study of the formation, evolution, and breaking of gold nanowires

Real time imaging experiments with metal nanowires (NWs), in particular gold under stress, that show their formation, evolution, and breaking, were obtained with high resolution electron microscopy. In order to understand these results, we use density functional theory (DFT) based methods to simulate the evolution of Au NWs. First we use a tight-binding molecular dynamics (TBMD) method to understand the mechanisms of formation of very thin gold NWs. We present realistic simulations for the breaking of these NWs, whose main features are very similar to the experimental results. We show how defects lead to the formation of one-atom constrictions in the Au NW, which evolves into a one-atom-thick necklace chain. Similarly to the experimental results, we obtain that these necklaces can get as long as five-atoms from apex to apex. Before breaking, we obtain relatively large Au-Au bond distances, of the order of 3.0-3.1 Angstrom. A further pull of the wire causes a sudden increase of one of the bond distances, indicating the breaking of the NW. To get some more insight into the electronic structure aspects of this problem, we considered several of our tight-binding structures before breaking and studied them in detail using an ab initio method based on the DFT. By pulling the wire quasi-statically in this case, we also observed the breaking of the wire at similar distances as in the TBMD. This result was independent of the exchange-correlation potential used-either the local density approximation (LDA) or the generalized gradient approximation (GGA). The pulling force before rupture was obtained as 2.4 nN for the LDA, and 1.9 nN for the GGA. Finally, we also present a detailed analysis of the electronic structure properties for the Au neck atoms, such as the density of states and charge densities, for some configurations before the rupture.691

Effective configurations in electron-molecule scattering

We present a more efficient way of treating polarization effects in the scattering of low-energy electrons by molecules within the Schwinger multichannel (SMC) method. We propose to expand the scattering wave function in a set of functions of N + 1 electrons that describe the scattering in an effective way, which allows the use of a small number of functions to describe the polarization effects. As a first test, we apply the method to the scattering of electrons by the H-2 molecule. We calculate elastic integral and differential cross sections, and we obtain excellent results with a reduction in the number of configurations of up to 98% when compared to the traditional method used in the SMC method. This is a substantial size reduction of all matrices involved in the SMC method and, as a consequence, it represents a promising technique for treating more complex molecular systems.61

The Schwinger Variational Method

Variational methods have proven invaluable in theoretical physics and chemistry, both for bound state problems and for the study of collision phenomena. For collisional problems they can be grouped into two types: those based on the Schroedinger equation and those based on the Lippmann-Schwinger equation. The application of the Schwinger variational (SV) method to e-molecule collisions and photoionization has been reviewed previously. The present chapter discusses the implementation of the SV method as applied to e-molecule collisions

Captive-born collared peccary (Pecari tajacu, Tayassuidae) fails to discriminate between predator and non-predator models

Captive animals may lose the ability to recognize their natural predators, making conservation programs more susceptible to failure if such animals are released into the wild. Collared peccaries are American tayassuids that are vulnerable to local extinction in certain areas, and conservation programs are being conducted. Captive-born peccaries are intended for release into the wild in Minas Gerais state, southeastern Brazil. In this study, we tested the ability of two groups of captive-born collared peccaries to recognize their predators and if they were habituated to humans. Recognition tests were performed using models of predators (canids and felids) and non-predators animals, as well as control objects, such as a plastic chair; a human was also presented to the peccaries, and tested as a separate stimulus. Anti-predator defensive responses such as fleeing and threatening displayswere not observed in response to predator models. Predator detection behaviors both from visual and olfactory cues were displayed, although they were not specifically targeted at predator models. These results indicate that collared peccaries were unable to recognize model predators. Habituation effects, particularly on anti-predator behaviors, were observed both with a 1-h model presentation and across testing days. Behavioral responses to humans did not differ from those to other models. Thus, if these animals were to be released into the wild, they should undergo anti-predator training sessions to enhance their chances of survival

A Study of B0 -> J/psi K(*)0 pi+ pi- Decays with the Collider Detector at Fermilab

We report a study of the decays B0 -> J/psi K(*)0 pi+ pi-, which involve the creation of a u u-bar or d d-bar quark pair in addition to a b-bar -> c-bar(c s-bar) decay. The data sample consists of 110 1/pb of p p-bar collisions at sqrt{s} = 1.8 TeV collected by the CDF detector at the Fermilab Tevatron collider during 1992-1995. We measure the branching ratios to be BR(B0 -> J/psi K*0 pi+ pi-) = (8.0 +- 2.2 +- 1.5) * 10^{-4} and BR(B0 -> J/psi K0 pi+ pi-) = (1.1 +- 0.4 +- 0.2) * 10^{-3}. Contributions to these decays are seen from psi(2S) K(*)0, J/psi K0 rho0, J/psi K*+ pi-, and J/psi K1(1270)

Post-orogenic shoshonitic magmas of the Yzerfontein pluton, South Africa: the 'smoking gun' of mantle melting and crustal growth during Cape granite genesis?

The post-orogenic Yzerfontein pluton, in the Saldania Belt of South Africa was constructed through numerous injections of shoshonitic magmas. Most magma compositions are adequately modelled as products of fractionation, but the monzogranites and syenogranites may have a separate origin. A separate high-Mg mafic series has a less radiogenic mantle source. Fine-grained magmatic enclaves in the intermediate shoshonitic rocks are autoliths. The pluton was emplaced between 533 ± 3 and 537 ± 3 Ma (LASF-ICP-MS U–Pb zircon), essentially synchronously with many granitic magmas of the Cape Granite Suite (CGS). Yzerfontein may represent a high-level expression of the mantle heat source that initiated partial melting of the local crust and produced the CGS granitic magmas, late in the Saldanian Orogeny. However, magma mixing is not evident at emplacement level and there are no magmatic kinships with the I-type granitic rocks of the CGS. The mantle wedge is inferred to have been enriched during subduction along the active continental margin. In the late- to post-orogenic phase, the enriched mantle partially melted to produce heterogeneous magma batches, exemplified by those that formed the Yzerfontein pluton, which was further hybridized through minor assimilation of crustal materials. Like Yzerfontein, the small volumes of mafic rocks associated with many batholiths, worldwide, are probably also lowvolume, high-level expressions of crustal growth through the emplacement of major amounts of mafic magma into the deep crust.IS