Materials Literature
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Using a combination of photoelectron and inverse photoelectron spectroscopy, we show that the band gap in a monolayer of C 60 on a Ag surface is strongly reduced from the solid C 60 surface value. We argue that this is a result of the reduction of the on-site molecular Coulomb interaction due to the influence of image…
In this paper we apply nonlocal kinetic coupling to the dynamic mean-field density functional method, which is derived from generalized time-dependent Ginzburg–Landau theory. The method is applied to the mesoscopic dynamics of copolymer melts, which was previously simulated using a local coupling approximation. We dis…
The properties of vacancy aggregates in crystalline silicon are studied using density-functional-based molecular-dynamics simulations in large periodic supercells as well as approximate ab initio and ab initio Hartree Fock in molecular clusters. The stability and properties of aggregates of up to seven vacancies are d…
The metal-insulator $(M$-$I)$ phase transitions relevant to charge ordering (CO) have been investigated for perovskite-type ${(\mathrm{N}\mathrm{d}}_{1\ensuremath{-}y}{\mathrm{Sm}}_{y}{)}_{1/2}{\mathrm{Sr}}_{1/2}{\mathrm{MnO}}_{3}$ $(0<~y<~1)$ crystals, in which the one-electron bandwidth $(W)$ is systematically…
Successful observation of persistent spectral hole burning in CdTe quantum dots embedded in the glass enabled us to investigate their size-dependent electronic energy levels. Luminescence excitation spectroscopy was utilized to confirm them. The observed size-dependent electronic transitions show a monotonic increase…
We have investigated the ferroelectric polarization of the perovskite oxide ${\mathrm{KNbO}}_{3}$ within the self-consistent Hartree-Fock (HF) method, where the crystalline orbitals are expanded over a set of localized functions. According to the modern theory, macroscopic polarization is a geometric quantum phase: he…
We have studied the growth of ultrathin Au films on the ${\mathrm{TiO}}_{2}$ (110) surface using low-energy ion scattering (LEIS), x-ray photoelectron spectroscopy (XPS), and low-energy electron diffraction (LEED). For substrate temperatures of 160 and 300 K, for fractional monolayer Au coverages, Au evaporated under…
We present an analysis of the stability of a dendrite against a small perturbation to the tip velocity. We find that dendritic growth in pure metals and alloys will become unstable above some upper critical undercooling ΔT2*. In alloys above a critical concentration, dendritic growth may also become unstable below a l…
A systematic transport study of the ballistic electron emission microscopy (BEEM) of Au/Si(100) and Au/Si(111) Schottky barriers for different thicknesses of the metal layer and different temperatures is presented. It is shown that the existing experimental data are compatible with a recently predicted bandstructure-i…
We perform self-consistent Hartree calculations for a model of A_{3-x}C_{60} (A= K, Rb) to study the effects of the presence of vacancies. We find that the strong vacancy potential is very efficiently screened and that the density of states is only weakly influenced by the presence of vacancies.
We address the question of the spatial resolution of ballistic electron emission microscopy (BEEM) of Shottky barriers in Au(111)/Si(100) and Au(111)/Si(111) interfaces. A novel combination of Green-function and k-space Ensemble-Monte-Carlo techniques is used to obtain new insights into the spatial and energetic evolu…
The stochastic differential equations for a model of dissipative particle dynamics with both total energy and total momentum conservation in the particle-particle interactions are presented. The corresponding Fokker-Planck equation for the evolution of the probability distribution for the system is deduced together wi…
A self-consistent field analytical theory is developed to analyze the equilibrium structure of weakly charged polyelectrolyte brushes in salt-free solutions. In contrast to previous studies based on the local electroneutrality approximation valid for sufficiently strongly charged or densely grafted (“osmotic”) brushes…
A spectroscopic investigation of an extensive series of ${\mathrm{Er}}^{3+}$-doped and ${\mathrm{Er}}^{3+}{,\mathrm{Y}\mathrm{b}}^{3+}$-codoped soda-lime-silicate (SL) and aluminosilicate (AS) glasses is presented. Compared to SL glasses, $4f$ transitions in AS glasses show higher oscillator strengths, larger inhomoge…
We have measured the thermal conductivity of seven germanium crystals with different isotopic compositions in the temperature range between 2 K and 300 K. These samples, including one made of highly enriched ${}^{70}\mathrm{Ge}(99.99%)$, show intrinsic behavior at room temperature with the exception of a $p$-type samp…
Human serum albumin (HSA) derivatized with cis-aconitic anhydride was covalently coupled to liposomes with a size of approximately 100 nm [polyaconitylated HSA (Aco-HSA) liposomes]. Within 30 min after injection into a rat, Aco-HSA liposomes were completely cleared from the blood and almost exclusively taken up by the…
We studied the rigidity percolation (RP) model for aperiodic (quasi-crystal) lattices. The RP thresholds (for bond dilution) were obtained for several aperiodic lattices via computer simulation using the "pebble game" algorithm. It was found that the (two rhombi) Penrose lattice is always floppy in view of the RP mode…
A catalyst has been synthesized comprising a manganese porphyrin carrying four beta-cyclodextrin groups. It catalyzes the hydroxylation of substrates of appropriate size carrying tert-butylphenyl groups that can hydrophobically bind into the cyclodextrin cavities. In one example as many as 650 catalytic turnovers are…
A comment is made on the large-cluster limit of the self-energy correction for the quasiparticle energy gap in silicon clusters presented by Serdar Ogut, James R. Chelikowsky and Steven G. Louie in Phys. Rev. Lett. 79, 1770 (1997).
Hydration forces are thought to result from the energetic cost of water rearrangement near macromolecular surfaces. Raman spectra, collected on the same collagen samples on which these forces were measured, reveal a continuous change in water hydrogen-bonding structure as a function of separation between collagen trip…