Theoretical studies of Si and GaAs surfaces and initial steps in the oxidation

Using ab initio quantum chemical methods (generalized valence bond), we examine (i) the electronic states of Si (111) and GaAs (110) surface, (ii) the relaxation of the Si (111) surface, (iii) the reconstruction of the GaAs surface, (iv) the initial steps in the chemisorption of O_2 on Si (111), and (v) the bonding of O atom to Ga and As centers

Non Abelian Sugawara Construction and the q-deformed N=2 Superconformal Algebra

The construction of a q-deformed N=2 superconformal algebra is proposed in terms of level 1 currents of ${\cal{U}}_{q} ({\widehat{su}}(2))$ quantum affine Lie algebra and a single real Fermi field. In particular, it suggests the expression for the q-deformed Energy-Momentum tensor in the Sugawara form. Its constituents generate two isomorphic quadratic algebraic structures. The generalization to ${\cal{U}}_{q} ({\widehat{su}}(N+1))$ is also proposed.Comment: AMSLATEX, 21page

Multiparadigm modeling of dynamical crack propagation in silicon using a reactive force field

We report a study of dynamic cracking in a silicon single crystal in which the ReaxFF reactive force field is used for several thousand atoms near the crack tip, while more than 100 000 atoms are described with a nonreactive force field. ReaxFF is completely derived from quantum mechanical calculations of simple silicon systems without any empirical parameters. Our results reproduce experimental observations of fracture in silicon including changes in crack dynamics for different crack orientations

Threshold Crack Speed Controls Dynamical Fracture of Silicon Single Crystals

Fracture experiments of single silicon crystals reveal that after the critical fracture load is reached, the crack speed jumps from zero to [approximate]2 km/sec, indicating that crack motion at lower speeds is forbidden. This contradicts classical continuum fracture theories predicting a continuously increasing crack speed with increasing load. Here we show that this threshold crack speed may be due to a localized phase transformation of the silicon lattice from 6-membered rings to a 5–7 double ring at the crack tip

Modeling the sorption dynamics of NaH using a reactive force field

We have parametrized a reactive force field for NaH, ReaxFFNaH, against a training set of ab initio derived data. To ascertain that ReaxFFNaH is properly parametrized, a comparison between ab initio heats of formation of small representative NaH clusters with ReaxFFNaH was done. The results and trend of ReaxFFNaH are found to be consistent with ab initio values. Further validation includes comparing the equations of state of condensed phases of Na and NaH as calculated from ab initio and ReaxFFNaH. There is a good match between the two results, showing that ReaxFFNaH is correctly parametrized by the ab initio training set. ReaxFFNaH has been used to study the dynamics of hydrogen desorption in NaH particles. We find that ReaxFFNaH properly describes the surface molecular hydrogen charge transfer during the abstraction process. Results on heat of desorption versus cluster size shows that there is a strong dependence on the heat of desorption on the particle size, which implies that nanostructuring enhances desorption process. To gain more insight into the structural transformations of NaH during thermal decomposition, we performed a heating run in a molecular dynamics simulation. These runs exhibit a series of drops in potential energy, associated with cluster fragmentation and desorption of molecular hydrogen. This is consistent with experimental evidence that NaH dissociates at its melting point into smaller fragments

Strongly correlated wave functions for artificial atoms and molecules

A method for constructing semianalytical strongly correlated wave functions for single and molecular quantum dots is presented. It employs a two-step approach of symmetry breaking at the Hartree-Fock level and of subsequent restoration of total spin and angular momentum symmetries via Projection Techniques. Illustrative applications are presented for the case of a two-electron helium-like single quantum dot and a hydrogen-like quantum dot molecule.Comment: 9 pages. Revtex with 2 GIF and 1 EPS figures. Published version with extensive clarifications. A version of the manuscript with high quality figures incorporated in the text is available at http://calcite.physics.gatech.edu/~costas/qdhelproj.html For related papers, see http://www.prism.gatech.edu/~ph274c

Chemisorption of Al and Ga on the GaAs (110) surface

We have studied the initial stages of the chemisorption of Al and Ga on the clean GaAs (110) surface by applying quantum chemical methods to small clusters representing Al or Ga on GaAs (110). These calculations suggest that at smallest coverages Al or Ga bind to a surface Ga atom; for higher coverages Al and the surface Ga interchange positions. We have obtained the binding energy, the chemical shifts of the Ga–3d, As–3d and Al–2p states, and the microscopic dipole associated with chemisorption of Al or Ga on GaAs (110). These results are compared to experimental values and further experiments are suggested

A photonic bandgap resonator to facilitate GHz frequency conductivity experiments in pulsed magnetic fields

We describe instrumentation designed to perform millimeter-wave conductivity measurements in pulsed high magnetic fields at low temperatures. The main component of this system is an entirely non-metallic microwave resonator. The resonator utilizes periodic dielectric arrays (photonic bandgap structures) to confine the radiation, such that the resonant modes have a high Q-factor, and the system possesses sufficient sensitivity to measure small samples within the duration of a magnet pulse. As well as measuring the sample conductivity to probe orbital physics in metallic systems, this technique can detect the sample permittivity and permeability allowing measurement of spin physics in insulating systems. We demonstrate the system performance in pulsed magnetic fields with both electron paramagnetic resonance experiments and conductivity measurements of correlated electron systems.Comment: Submitted to the Review of Scientific instrument

Interactions of Poly(amidoamine) Dendrimers with Human Serum Albumin: Binding Constants and Mechanisms

The interactions of nanomaterials with plasma proteins have a significant impact on their in vivo transport and fate in biological fluids. This article discusses the binding of human serum albumin (HSA) to poly(amidoamine) [PAMAM] dendrimers. We use protein-coated silica particles to measure the HSA binding constants (K_b) of a homologous series of 19 PAMAM dendrimers in aqueous solutions at physiological pH (7.4) as a function of dendrimer generation, terminal group, and core chemistry. To gain insight into the mechanisms of HSA binding to PAMAM dendrimers, we combined ^1H NMR, saturation transfer difference (STD) NMR, and NMR diffusion ordered spectroscopy (DOSY) of dendrimer−HSA complexes with atomistic molecular dynamics (MD) simulations of dendrimer conformation in aqueous solutions. The binding measurements show that the HSA binding constants (K_b) of PAMAM dendrimers depend on dendrimer size and terminal group chemistry. The NMR ^1H and DOSY experiments indicate that the interactions between HSA and PAMAM dendrimers are relatively weak. The ^1H NMR STD experiments and MD simulations suggest that the inner shell protons of the dendrimers groups interact more strongly with HSA proteins. These interactions, which are consistently observed for different dendrimer generations (G0-NH_2vs G4-NH_2) and terminal groups (G4-NH_2vs G4-OH with amidoethanol groups), suggest that PAMAM dendrimers adopt backfolded configurations as they form weak complexes with HSA proteins in aqueous solutions at physiological pH (7.4)