Symmetric Boundary Value Methods for Second Order Initial and Boundary Value Problems

We introduce symmetric Boundary Value Methods for the solution of second order initial and boundary value problems (in particular Hamiltonian problems). We study the conditioning of the methods and link it to the boundary loci of the roots of the associated characteristic polynomial. Some numerical tests are provided to assess their reliability. Dedicated to the memory of Professor Aldo Cossu     

Structural and dynamical properties of surfaces from ab-initio molecular dynamics

The recent application to the semiconductor surfaces of the powerful ab-initio molecular dynamics (Car-Parrinello) method [R. Car, M. Parrinello, Phys. Rev. Lett. 55, 2471 (1985)] will be reviewed. The essential features of the method will be addressed first, then we will review a number of recent studies on the properties of the clean and adsorbate covered surfaces of Si, Ge and GaAs, obtained through Car-Parrinello simulations. Finally an original application of the ab-initio molecular dynamics for the clean and hydrogenated GaAs(110) surfaces is presented.     

On the magnetic alignment of metal ions in a DNA-mimic double helix

We computed by spin-polarized DFT the structure and the electronic properties of an infinite periodic wire constituted of planar Cu-bridged hydroxypyridone chelator base pairs and of a similarly stacked finite dimer. The Cu centers undergo electronic hybridization with the bases. There is an unpaired spin per plane, and the majority-spins manifest ordering: The ferromagnetic and antiferromagnetic phases are energetically degenerate. The total magnetization of the ferromagnetic wire depends linearly on the number of planes in the stack. The combination of interplane spin coupling and intraplane metal-hydroxypyridone coupling makes this system very appealing for electronic and magnetic device exploitation.     

Globally noncausal space-times. II. Naked singularities and curvature conditions

In this paper we prove that if there is a naked singularity, then there will be some null geodesic, reaching ⁺ from the singularity, which does not satisfy the strong curvature condition regardless of whether causality is violated or not. Assuming that a naked singularity is a strong curvature singularity only sufficiently far to the future, we prove that strong causality is violated arbitrarily close to ⁺.Work partially supported by the Nuffield Foundation and by the Consiglio Nazionale delle Ricerche of Italy under contract N.CT 81.00532.02.     

Adsorption modes of cysteine on Au(111): thiolate, amino-thiolate, disulfide

The adsorption of cysteine on the (111) surface of gold has been studied by means of periodic supercell density-functional theory calculations. A number of different adsorption modes are examined, including adsorption through the thiol group in either thiolate or disulfide form, and adsorption through both the thiol and amino functional groups. We find that at intermediate coverage densities the latter mode of adsorption is favored, followed by thiolate adsorption at the bridge (slightly displace toward fcc) site. The N-Au and S-Au bond strengths in the amino-thiolate adsorption are estimated to be of the order of 6 and 47 kcal/mol, respectively. The electronic structure of the different systems is analyzed, with focus on the total and projected density of states, as well as on the detailed character of the electronic states at the interface. States near the Fermi energy are found to have a metal-molecule antibonding character, whereas metal-molecule bonding states mostly occur near the lower edge of the Au-d band.     

Second harmonic generation in polymers containing a new azo chromophore based on phenylnitrobenzoxazole

The synthesis of the new chromophores 2‐{4‐[4‐(N,N‐dihydroxyethylamino)‐phenylazo]‐phenyl}‐6‐nitrobenzoxazole ( 1 ) and 4‐[4‐(N,N‐dihydroxyethylamino)phenylazo]‐benzoic acid ( 2 ) is described. Three homopolymers obtained by the polycondensation of 1 with propyloxy‐terephthalic acid and 1 and 2 with 2,4‐tolylenediisocianate as well as two copolymers obtained by polycondensation of appropriate mixtures of chromophores 1 and 2 with 2,4‐tolylene‐diisocianate were prepared and characterized. All as‐prepared polymers but one (homopolyurethane of 1 ) were amorphous and exhibited good optical clarity, good thermal stability above the glass transition, and solubility in organic solvents. The second‐order nonlinear optical behavior of the amorphous polymers was investigated on spin‐coated corona‐poled films through second harmonic generation (SHG) experiments at 1064 nm. At this wavelength, resonance‐enhanced values of the SHG coefficient d₃₃ were found in the range between 6 and 34 pm/V where higher values were observed for polymers with a higher molar content of 1 . © 2002 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 40: 1468–1475, 2002     

Conductometric determination of quaternary ammonium salts by sodium perchlorate and vice versa

A conductometric method is proposed for the determination of quaternary ammonium salts (chloride or bromide), based on the poor solubility of the relative perchlorates. A comparison between expected and found values shows that the method is suitable, rapid, and easy for quantities in the range from 0.2 to 5 g. The error depends on the solubility of the relative perchlorate. The apparent and tentative solubility product of the studied compounds were calculated. The obtained values allowed to propose benzyltributyl ammonium chloride (BTBA Cl) as precipitant for the conductometric titration of perchlorate. This easy, rapid and accurate determination can be used to analyze the perchlorate ion even in concentrated solutions and to determine stability constants for complex formation in aqueous solutions. Received: 11 June 1997 / Revised: 8 October 1997 / Accepted: 11 October 1997     

Potential surfaces for time-like geodesics in the Curzon metric

In this paper we deduce the general pattern of the potential surfaces for time-like geodesics in the Curzon metric. We find that for fairly small energies and orbital angular momenta, the time-like geodesics group into two sets; the geodesics of one set tend to thez-axis asR=(r²+z²)^1/2 0,R=0 being a directional singularity, the others tend to ther-axis. At low energies these two sets are detached but they merge together as the energy increases. Stable circular motion is confined to thez = 0-plane and an energy threshold for stationary motion exists and is equal (per unit of rest-mass energy) to 0.945, a value almost indistinguishable from that in the Schwarzschild space-time.     

Circular orbits and relative strains in Schwarzschild space-time

The equation of the relative strain is analyzed in tetrad form with respect to a family of observers moving on spatially circular orbits, in the Schwarzschild space-time. We select a field of tetrads, which we term phase locking frames, and explicitly calculate how, in the equatorial plane, the orbital acceleration, its gradient and the Fermi drag add together to compensate the curvature and assure equilibrium among a set of comoving neighbouring particles. While equilibrium is achieved in the radial and azimuthal directions, in the direction orthogonal to the equatorial plane there is a residue of acceleration which pulls a particle towards that plane leading to a harmonic oscillation with a frequency equal to the proper frequency of the orbital revolution. This measurement, combined with those of the frequency shift of an incoming photon and the frequency of precession of the local compass of inertia, enables one to determine the relativistic ratio 2M/r, whereM is the gravitational mass of the source andr the coordinate radius of the circular orbits.