Molecular dynamics simulation comparison of atomic scale intermixing at the amorphous Al2O3/semiconductor interface for a-Al2O3/Ge, a-Al2O3/InGaAs, and a-Al2O3/InAlAs/InGaAs

The structural properties of a-Al₂O₃/Ge, a-Al₂O₃/In_0.5Ga_0.5As and a-Al₂O₃/In_0.5Al_0.5As/InGaAs interfaces were investigated by density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic a-Al₂O₃ samples were generated using a hybrid classical-DFT MD “melt and quench” approach. The interfaces were formed by annealing at 700 K/800 K and 1100 K with subsequent cooling and relaxation. The a-Al₂O₃/Ge interface demonstrates pronounced interface intermixing and interface bonding exclusively through Al–O–Ge bonds generating high interface polarity. In contrast, the a-Al₂O₃/InGaAs interface has no intermixing, Al–As and O–In/Ga bonding, low interface polarity due to nearly compensating interface dipoles, and low substrate deformation. The a-Al₂O₃/InAlAs interface demonstrated mild intermixing with some substrate Al atoms being adsorbed into the oxide, mixed Al–As/O and O–Al/In bonding, medium interface polarity, and medium substrate deformation. The simulated results demonstrate strong correlation to experimental measurements and illustrate the role of weak bonding in generating an unpinned interface for metal oxide/semiconductor interfaces.     

Diffusivity of adatoms on plasma-exposed surfaces determined from the ionization energy approximation and ionic polarizability

Microscopic surface diffusivity theory based on atomic ionization energy concept is developed to explain the variations of the atomic and displacement polarizations with respect to the surface diffusion activation energy of adatoms in the process of self-assembly of quantum dots on plasma-exposed surfaces. These polarizations are derived classically, while the atomic polarization is quantized to obtain the microscopic atomic polarizability. The surface diffusivity equation is derived as a function of the ionization energy. The results of this work can be used to fine-tune the delivery rates of different adatoms onto nanostructure growth surfaces and optimize the low-temperature plasma based nanoscale synthesis processes.     

Volumes of Hyperbolic 3-Manifolds of Betti Number at Least 3

This paper provides a new, simpler proof of the fact that thesmallest volume hyperbolic 3-manifold has betti number at least3. In the process, the best known lower bound on the volumeof such a manifold is improved.     

A momentum construction for circle-invariant Kähler metrics

Examples of Kähler metrics of constant scalar curvature are relatively scarce. Over the past two decades, several workers in geometry and physics have used symmetry reduction to construct complete Kähler metrics of constant scalar curvature by ODE methods. One fruitful idea--the ``Calabi ansatz'--is to begin with an Hermitian line bundle over a Kähler manifold, and to search for Kähler forms in some disk subbundle, where is the logarithm of the norm function and is a function of one variable.

Our main technical result (Theorem A) is the calculation of the scalar curvature for an arbitrary Kähler metric  arising from the Calabi ansatz. This suggests geometric hypotheses (which we call ``-constancy') to impose upon the base metric  and Hermitian structure  in order that the scalar curvature of  be specified by solving an ODE. We show that -constancy is ``necessary and sufficient for the Calabi ansatz to work' in the following sense. Under the assumption of -constancy, the disk bundle admits a one-parameter family of complete Kähler metrics of constant scalar curvature that restrict to on the zero section (Theorems B and D); an analogous result holds for the punctured disk bundle (Theorem C). A simple criterion determines when such a metric is Einstein. Conversely, in the absence of -constancy the Calabi ansatz yields at most one metric of constant scalar curvature, in either the disk bundle or the punctured disk bundle (Theorem E).

Many of the metrics constructed here seem to be new, including a complete, negative Einstein-Kähler metric on the disk subbundle of a stable vector bundle over a Riemann surface of genus at least two, and a complete, scalar-flat Kähler metric on  .

     

Metabolic profiling of rodent biological fluids via 1H NMR spectroscopy using a 1 mm microlitre probe

The application of a 1 mm TXI (1H/13C/15N) microlitre NMR probe with z-gradient for metabolic profiling of biofluids is described. The probe was used to provide spectral profiles for rat blood plasma using only approximately 2 microl of fluid with a range of solvent suppression techniques. Using a similar amount of fluid, spectra were obtained from rat and mouse cerebrospinal fluid, demonstrating that the probe could be used to profile rodents metabolically via biofluids previously inaccessible to NMR analysis without the need for termination.     

Dynamic behavior in diplatinum metalloreceptors

Diplatinum metalloreceptors anti-4a and anti-4b exhibit dynamic behavior in solution that is modified by anion binding. An X-ray crystal structure determination of anti-4a supports its proposed solution structure.