Narrow Results

We present a calculation for the vibrational properties of the ordered surface alloy Au(110)-1×2-Pd on a crystalline substrate of Au. The surface phonon dispersion curves and the local vibrations densities of states (LDOS) are calculated in the harmonic approximation for the system, using the phase field matching theory (PFMT) method and associated real space Green’s functions. In particular, it is shown that the surface alloy presents optic vibrational modes above the Au bulk bands, along the directions of high-symmetry $\overline{\mathrm{\Gamma }X}$, $\overline{XS}$, $\overline{SY}$ and $\overline{Y\mathrm{\Gamma }}$ of the corresponding two-dimensional Brillouin zone. Measurements of the surface phonon dispersion branches can hence be made by different techniques such as helium atom scattering (HAS) to compare with. The calculated LDOS for Au and Pd atomic sites in the four top surface atomic layers span a wider range of frequencies than those for the individual Au(110) or Pd(110) metallic surfaces. These LDOS provide a spectral signature for the progressive transition from the surface dynamics to that of the Au crystal bulk. Knowledge of these LDOS for the surface alloy can also serve as an input for modeling the diffusion and reaction rates of chemical species at its surface.

We investigate the dynamical properties of two isolated steps on the surface. We present the solution of the full dynamical problem arising from the absence of translation symmetry in two dimensions due to extended surface steps on the surface boundary of an insulating substrate. The calculations concern in particular the dynamics of localized modes of an atomic step on the surface of a cubic lattice. The theoretical approach determines the vibrational field in both steps. The matching method, which constitutes a powerful formalism for determining the vibrational properties of such disordered surfaces, is used. The model presented in this study consists of two monatomic steps as the interface between three coupled semi-infinite and single semi-infinite atomic layers. The dynamical properties of the perfect waveguides are presented and calculated numerically. The breakdown of translational symmetry perpendicular to the step edges gives rise to several Raleigh-like branches localized in the neighborhood of the steps. Typical dispersion curves for these modes along the steps are given with their polarization.

The effect on the vibrational properties of nanostructures at the interface between two thin films is presented. The model used consists of the coupling of two semi-infinite plans A and B having three and two atomic layers, respectively. Theoretical calculations of localized phonon modes and vibrational field were carried out using the matching procedure. Close to the interface, the transversal translational symmetry is broken down inducing Raleigh-like branches. The polarization degeneracy of the ordered surface Raleigh mode in the longitudinal direction is lifted. The presence of acoustic and optical-like phonons is discussed in terms of the elastic constant forces. The density of states and the spectral densities are presented for sample atomic sites. A hyperfine resonance structure is obtained. It allows the analysis of the dynamical evolution from thin film A to thin film B.

The vibrational properties of the three ordered metallic surface alloys, Cu(100)-c(2 × 2)-Pd, Cu(100)-(2 × 1)-Pd, and Cu(100)-(2 × 2)-Pd, are presented. The phonon dispersions of vibrational modes as well as the local density of phonon states (LDOS) are calculated using matching theory associated with Green's function formalism. The calculated results are discussed and interpreted. In particular, the transfer of charge between the Pd and Cu atoms in the surface alloys modifies the surface boundary force constants, with resultant remarkable differences for the vibrational LDOS on the Pd and Cu atomic sites at the Pd/Cu(100) surface, compared to the LDOS at the pure Cu(100) surface. This may favor new Pd-catalyzed reactions at such surface alloys systems.

We have theoretically resolved phonon excitations in quasi-two-dimensional organic crystals of polyacenic semiconductor material which may be obtained by the pyrolytic treatment of phenol-formaldehyde resin. A model for studying the dynamical properties using three polyacene chains is proposed with the aim to present the vibrational properties of this structure. It employs the formalism of solid states in two dimensions which admit phonons. A simulation process of the two-dimensional lattice structure shows that elastic waves may explain the existence of vibrational modes in the frequency range 100–400 cm^-1. The presence of acoustic and optical like phonons is discussed in terms of the elastic force constants. A hyperfine resonance structure is obtained. It allows the analysis of the dynamical evolution in thin films of polyacene. It is found that the behavior of the phonon density of states exhibits resonance between modes in the structure.