Noncrystalline structures of ultrathin unsupported nanowires

Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose details depend upon the material and the wire thickness, may be dominated by icosahedral packings. Helical, spiral-structured wires with multi-atom pitches are also predicted. The phenomenon, analogous to the appearance of icosahedral and other non-crystalline shapes in small clusters, can be rationalized in terms of surface energy anisotropy and optimal packing

Premelting of Thin Wires

Recent work has raised considerable interest on the nature of thin metallic wires. We have investigated the melting behavior of thin cylindrical Pb wires with the axis along a (110) direction, using molecular dynamics and a well-tested many-body potential. We find that---in analogy with cluster melting---the melting temperature $T_m (R)$ of a wire with radius $R$ is lower than that of a bulk solid, $T_m^b$, by $T_m (R) = T_m^b -c/R$. Surface melting effects, with formation of a thin skin of highly diffusive atoms at the wire surface, is observed. The diffusivity is lower where the wire surface has a flat, local (111) orientation, and higher at (110) and (100) rounded areas. The possible relevance to recent results on non-rupturing thin necks between an STM tip and a warm surface is addressed.Comment: 10 pages, 4 postscript figures are appended, RevTeX, SISSA Ref. 131/94/CM/S

Pressure-Induced Interlinking of Carbon Nanotubes

We predict new forms of carbon consisting of one and two dimensional networks of interlinked single wall carbon nanotubes, some of which are energetically more stable than van der Waals packing of the nanotubes on a hexagonal lattice. These interlinked nanotubes are further transformed with higher applied external pressures to more dense and complicated stable structures, in which curvature-induced carbon sp$^{3}$ re-hybridizations are formed. We also discuss the energetics of the bond formation between nanotubes and the electronic properties of these predicted novel structures.Comment: 4 pages, 4 postscript figures; To be appear in PR

Crossover from Electronic to Atomic Shell Structure in Alkali Metal Nanowires

After making a cold weld by pressing two clean metal surfaces together, upon gradually separating the two pieces a metallic nanowire is formed, which progressively thins down to a single atom before contact is lost. In previous experiments [1,2] we have observed that the stability of such nanowires is influenced by electronic shell filling effects, in analogy to shell effects in metal clusters [3]. For sodium and potassium at larger diameters there is a crossover to crystalline wires with shell-closings corresponding to the completion of additional atomic layers. This observation completes the analogy between shell effects observed for clusters and nanowires.Comment: 4 page

Surface-reconstructed Icosahedral Structures for Lead Clusters

We describe a new family of icosahedral structures for lead clusters. In general, structures in this family contain a Mackay icosahedral core with a reconstructed two-shell outer-layer. This family includes the anti-Mackay icosahedra, which have have a Mackay icosahedral core but with most of the surface atoms in hexagonal close-packed positions. Using a many-body glue potential for lead, we identify two icosahedral structures in this family which have the lowest energies of any known structure in the size range from 900 to 15000 lead atoms. We show that these structures are stabilized by a feature of the many-body glue part of the interatomic potential.Comment: 9 pages, 8 figure

Shell structures in aluminum nanocontacts at elevated temperatures

Aluminum nanocontact conductance histograms are studied experimentally from room temperature up to near the bulk melting point. The dominant stable configurations for this metal show a very early crossover from shell structures at low wire diameters to ionic subshell structures at larger diameters. At these larger radii, the favorable structures are temperature-independent and consistent with those expected for ionic subshell (faceted) formations in face-centered cubic geometries. When approaching the bulk melting temperature, these local stability structures become less pronounced as shown by the vanishing conductance histogram peak structure

Common Origin for Surface Reconstruction and the Formation of Chains of Metal Atoms

During the fracture of nanocontacts gold spontaneously forms freely suspended chains of atoms, which is not observed for the iso-electronic noble metals Ag and Cu. Au also differs from Ag and Cu in forming reconstructions at its low-index surfaces. Using mechanically controllable break junctions we show that all the 5d metals that show similar reconstructions (Ir, Pt and Au) also form chains of atoms, while both properties are absent in the 4d neighbor elements (Rh, Pd, Ag), indicating a common origin for these two phenomena. A competition between s and d bonding is proposed as an explanation

Melting of tantalum at high pressure determined by angle dispersive x-ray diffraction in a double-sided laser-heated diamond-anvil cell

The high pressure and high temperature phase diagram of Ta has been studied in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements up to 52 GPa and 3800 K. The melting was observed at nine different pressures, being the melting temperature in good agreement with previous laser-heated DAC experiments, but in contradiction with several theoretical calculations and previous piston-cylinder apparatus experiments. A small slope for the melting curve of Ta is estimated (dTm/dP = 24 K/GPa at 1 bar) and a possible explanation for this behaviour is given. Finally, a P-V-T equation of states is obtained, being the temperature dependence of the thermal expansion coefficient and the bulk modulus estimated.Comment: 31 pages, 8 figures, to appear in J.Phys.:Cond.Matte

From favorable atomic configurations to supershell structures: a new interpretation of conductance histograms

Title: From favorable atomic configurations to supershell structures: a new interpretation of conductance histograms Authors: A. Hasmy (IVIC), E. Medina (IVIC), P.A. Serena (CSIC,IVIC) Comments: 7 pages, 3 figures, cond-mat.anwar.10825 Subj-class: Soft Condensed MatterComment: 7 pages, 3 figuresSubject: fput HMS.tex HMS-FIG1.ps HMS-FIG2.ps HMS-FIG3.p

Insights on the mechanism of formation of protein microspheres in a biphasic system

Microspheres of bovine serum albumin (BSA) and silk fibroin are produced by applying ultrasound in a biphasic system consisting of an aqueous protein solution and an organic solvent. The protein microspheres are dispersed in an aqueous media where the protein remains at the interface covering the organic solvent. This only occurs when high shear forces are applied that induce changes to force the protein to the interface. Fourier transform infrared results indicate a large increase in the content of the β-sheet during the formation of silk fibroin microspheres. Molecular dynamics simulations show a clear adaption on the 3D structure of BSA when stabilized at the interface, without major changes in secondary structure. Further studies demonstrate that high water content, oil solvents, and larger peptides with separated and clear hydrophobic and hydrophilic areas lead to more stable and smaller spheres. This is the first time that these results are presented. We also present herein the rationale to produce tailored protein microspheres with a controlled size, controlled charge, and increased stability.This work was supported by Lidwine Project-Multifunctional medical textiles for wound (e.g., Decubitus) prevention and improved wound healing NMP2-CT-2006-026741. H.F. thanks POPH/FSE for cofinancing and FCT for Fellowship SFRH/BPD/38939/2007. We acknowledge Silvia Cappellozza from "Sezione Specializzata per la Bachicoltura" for the supply of silk cocoons