Influence of Interorbital Interference on Tunneling Process in STM

We present a theoretical study of the influence of intra-atomic interorbital interference on the formation of STM images of metal surfaces. The obtained results show that this kind of interference may modify significantly the tunneling current by the increase or decrease of the current contributions flowing through different orbitals of the surface atoms. STM simulations performed for aluminium and nickel surfaces indicate that the height of corrugation and the topographies of STM images of different surfaces depend considerably on this interference.     

Implementation of an adaptive umbrella sampling method for the calculation of multidimensional potential of mean force of chemical reactions in solution

We describe the implementation of an adaptive umbrella sampling method, making use of the weighted histogram analysis method, for computing multidimensional potential of mean force for chemical reaction in solution. The approach is illustrated by investigating the effect of aqueous solution on the free energy surface for the proton transfer reaction of [H(3)N-H-NH(3)](+) using a combined quantum mechanical and molecular mechanical AM1/TIP3P potential.     

Effects of confinement on static and dynamical properties of water

Molecular-dynamics results on water confined in a silica pore are reviewed and discussed in connection with experiments performed on water in Vycor and with studies of water in contact with proteins. The properties of confined water are studied as a function of both temperature and hydration level. The interaction of water in the film close to the substrate with the silica atoms induces a strong distortion of the hydrogen bond network. At high hydration levels a double dynamical regime is observed. At low hydration an anomalous diffusion is found upon supercooling with a transition from a Brownian to a non-Brownian regime on approaching the substrate in agreement with results found in studies of water in contact with globular proteins.Received: 1 January 2003, Published online: 14 October 2003PACS: 61.20.-p Structure of liquids - 61.20.Ja Computer simulation of liquid structure     

Minimal Surfaces Obtained by Ribaucour Transformations

We consider Ribaucour transformations between minimal surfaces and we relate such transformations to generating planar embedded ends. Applying Ribaucour transformations to Enneper's surface and to the catenoid, we obtain new families of complete, minimal surfaces, of genus zero, immersed in R ³, with infinitely many embedded planar ends or with any finite number of such ends. Moreover, each surface has one or two nonplanar ends. A particular family is obtained from the catenoid, for each pair (n,m), nm, such that n m0 is an irreducible rational number. For any such pair, we get a 1-parameter family of finite total curvature, complete minimal surfaces with n+2 ends, n embedded planar ends and two nonplanar ends of geometric index m, whose total curvature is –4(n+m). The analytic interpretation of a Ribaucour transformation as a Bäcklund type transformation and a superposition formula for the nonlinear differential equation = e^-2 is included.     

Degree of strata of singular cubic surfaces

We determine the degree of some strata of singular cubic surfaces in the projective space . These strata are subvarieties of the parametrizing all cubic surfaces in . It is known what their dimension is and that they are irreducible. In 1986, D. F. Coray and I. Vainsencher computed the degree of the 4 strata consisting on cubic surfaces with a double line. To work out the case of isolated singularities we relate the problem with (stationary) multiple-point theory.

     

Adsorption of hydrophobic polyelectrolytes onto oppositely charged surfaces

We present a scaling theory for the adsorption of a weakly charged polyelectrolyte chain in a poor solvent onto an oppositely charged surface. Depending on the fraction of charged monomers and on the solvent quality for uncharged monomers, the globule in the bulk of the solution has either a spherical conformation or a necklace structure. At sufficiently high surface charge density, a chain in the globular conformation adsorbs in a flat pancake conformation due to the Coulombic attraction to the oppositely charged surface. Different adsorption regimes are predicted depending on two screening lengths (the Debye screening length monitored by the salt concentration and the Gouy-Chapman length monitored by the surface charge density), on the degree of ionization of the polymer and on the solvent strength. At low bulk ionic strength, an increase in the surface charge density may induce a transition from an adsorbed necklace structure to a uniform pancake due to the enhanced screening of the intra-chain Coulombic repulsion by the counterions localized near the surface. Received 12 April 2001     

A Note on Shiffman's Theorems

Shiffman proved his famous first theorem, that if A R³ is a compact minimal annulus bounded by two convex Jordan curves in parallel (say horizontal) planes, then A is foliated by strictly convex horizontal Jordan curves. In this article we use Perron's method to construct minimal annuli which have a planar end and are bounded by two convex Jordan curves in horizontal planes, but the horizontal level sets of the surfaces are not all convex Jordan curves or straight lines. These surfaces show that unlike his second and third theorems, Shiffman's first theorem is not generalizable without further qualification.     

Sums of squares of regular functions on real algebraic varieties

Let be an affine algebraic variety over (or any other real closed field ). We ask when it is true that every positive semidefinite (psd) polynomial function on is a sum of squares (sos). We show that for the answer is always negative if has a real point. Also, if is a smooth non-rational curve all of whose points at infinity are real, the answer is again negative. The same holds if is a smooth surface with only real divisors at infinity. The ``compact' case is harder. We completely settle the case of smooth curves of genus : If such a curve has a complex point at infinity, then every psd function is sos, provided the field is archimedean. If is not archimedean, there are counter-examples of genus .

     

Silver oligomer and single fullerene electronic properties revealed by a scanning tunnelling microscope

Clusters on surfaces have been investigated with low-temperature scanning tunnelling microscopy and spectroscopy. Constant current spectra acquired on Ag oligomers and one-dimensional chains on a Ag(111) reveal a single resonance peak whose energy shifts towards the Fermi level with increasing cluster size. Next, controlled and reproducible contact between a STM tip and a C₆₀ molecule adsorbed on Cu(100) is reported. The transition from tunnelling to contact is discussed in terms of local heating of the tip-molecule junction.