Guanine- and potassium-based two-dimensional coordination network self-assembled on Au(111)

In this study, through the choice of the well-known G-K biological coordination system, bioligand-alkali metal coordination has for the first time been brought onto an inert Au(111) surface. Using the interplay between high-resolution scanning tunneling microscopy and density functional theory calculations, we show that the mobile G molecules on Au(111) can effectively coordinate with the K atoms, resulting in a metallosupramolecular porous network that is stabilized by a delicate balance between hydrogen bonding and metal-organic coordination.     

Electrical characterization of gadolinia-doped ceria films grown by pulsed laser deposition

Electrical characterization of 10 mol% gadolinia doped ceria (CGO10) films of different thicknesses prepared on MgO(100) substrates by pulsed laser deposition is presented. Dense, polycrystalline and textured films characterized by fine grains (grain sizes < 18 nm and < 64 nm for a 20-nm and a 435-nm film, respectively) are obtained in the deposition process. Grain growth is observed under thermal cycling between 300 and 800°C, as indicated by X-ray-based grain-size analysis. However, the conductivity is insensitive to this microstructural evolution but is found to be dependent on the sample thickness. The conductivity of the nanocrystalline films is lower (7.0×10^?4  S/cm for the 20-nm film and 3.6×10^?3  S/cm for the 435-nm film, both at 500°C) than that of microcrystalline, bulk samples ( $6\times 10^{-3}$  S/cm at 500°C). The activation energy for the conduction is found to be 0.83 eV for the bulk material, while values of 1.06 and 0.80 eV are obtained for the 20-nm film and the 435-nm film, respectively. The study shows that the ionic conductivity prevails in a broad range of oxygen partial pressures, for example down to about 10 ^?26  atm at 500°C.     

Twisting DNA: single molecule studies

Over the past 10 years a number of new techniques have emerged that allow the manipulation of single DNA molecules and other biopolymers (RNA, proteins, etc.). These experiments have permitted the measurement of the DNA stretching and twisting elasticity and have consequently revealed the essential role played by the DNA mechanical properties in its interactions with proteins. We shall first describe the different methods used to stretch and twist single DNA molecules. We will then focus on its behaviour under torsion, especially by discussing the different methods used to estimate its torsional modulus.     

Positron implantation profile in nickel

A method for measurement of the positron implantation profile in the geometry employed in most positron annihilation experiments is described. The method is applied to the case of Ni as absorber and²²Na as positron emitter. The experimental accuracy is discussed and a proposal for its improvement is outlined. Since absorption studies of positrons is usually performed in geometries quite different from the present, we give a short discussion on the impact of these differences on the transmission curves obtained.     

FATCOP 2.0: Advanced Features in an Opportunistic Mixed Integer Programming Solver

We describe FATCOP 2.0, a new parallel mixed integer program solver that works in an opportunistic computing environment provided by the Condor resource management system. We outline changes to the search strategy of FATCOP 1.0 that are necessary to improve resource utilization, together with new techniques to exploit heterogeneous resources. We detail several advanced features in the code that are necessary for successful solution of a variety of mixed integer test problems, along with the different usage schemes that are pertinent to our particular computing environment. Computational results demonstrating the effects of the changes are provided and used to generate effective default strategies for the FATCOP solver.     

Growth of unidirectional molecular rows of cysteine on Au(110)-(1 x 2) driven by adsorbate-induced surface rearrangements

Using scanning tunneling microscopy we have studied the nucleation and growth of unidirectional molecular rows upon adsorption of the amino acid cysteine onto the anisotropic Au(110)-(1 x 2) surface under ultrahigh vacuum conditions. By modeling a large variety of possible molecular adsorption geometries using density-functional theory calculations, we find that in the optimum, lowest energy configuration, no significant intermolecular interactions exist along the growth direction. Instead the driving force for formation of the unidirectional molecular rows is an adsorbate-induced surface rearrangement, providing favorable adsorption sites for the molecules.     

Dynamics of ultrafine particles embedded in a crystal of organic molecules

The dynamics of ultrafine particles embedded in crystalline hexadecane and decaline has been studied. At temperatures slightly below the melting point of the decaline very broad components appear in the Mössbauer spectrum. This is interpreted to be due to Brownian oscillations. In the hexadecane-based sample such broad components are not observed. In both cases the absorption area of the Mössbauer spectrum decreases rapidly when the melting point is approached.     

PROMOT: A Modeling Tool for Chemical Processes

The novel process modeling tool PROMOT supports the object-oriented modeling of chemical processes for the simulation environment DIVA. In PROMOT, differential-algebraic process models can be built by aggregating structural and behavioral modeling entities that represent the topological structure or the dynamic and steady-state behavior, respectively, of the investigated chemical processes. Process models and their modeling entities may be defined either in an object-oriented modeling language or with a graphical user interface. This paper discusses the modeling concept, the modeling language, the knowledge representation aspects, and the implementation of PROMOT.     

Chiral ordering and conformational dynamics for a class of oligo-phenylene-ethynylenes on Au(111)

Adsorption structures formed from a class of planar organic molecules on the Au(111) surface under ultrahigh vacuum conditions have been characterized using scanning tunneling microscopy (STM). The molecules have different geometries, linear, bent, or three-spoke, but all consist of a conjugated aromatic backbone formed from three or four benzene rings connected by ethynylene spokes and functionalized at all ends with an aldehyde, a hydroxyl, and a bulky tert-butyl group. Upon adsorption, the molecules adopt different surface conformations some of which are chiral. For the majority of the observed adsorption structures, chirality is expressed also in the molecular tiling pattern, and the two levels of chirality display a high degree of correlation. The formation and chiral ordering of the self-assembled structures are shown to result from dynamic interchanges between a diffusing lattice gas and the nucleated islands, as well as from a chiral switching process in which molecules alter their conformation by an intramolecular rotation around a molecular spoke, enabling them to accommodate to the tiling pattern of the surrounding molecular structures. The kinetics of the conformational switching is investigated from time-resolved, variable temperature STM, showing the process to involve an activation energy of approximately 0.3 eV depending on the local molecular environment. The molecule-molecule interactions appear primarily to be of van der Waals character, despite the investigated compounds having functional moieties capable of forming intermolecular hydrogen bonds.