8,559 research outputs found
Mechanisms of Auger-induced chemistry derived from wave packet dynamics
To understand how core ionization and subsequent Auger decay lead to bond breaking in large systems, we simulate the wave packet dynamics of electrons in the hydrogenated diamond nanoparticle C_(197)H_(112). We find that surface core ionizations cause emission of carbon fragments and protons through a direct Auger mechanism, whereas deeper core ionizations cause hydrides to be emitted from the surface via remote heating, consistent with results from photon-stimulated desorption experiments [Hoffman A, Laikhtman A, (2006) J Phys Condens Mater 18:S1517–S1546]. This demonstrates that it is feasible to study the chemistry of highly excited large-scale systems using simulation and analysis tools comparable in simplicity to those used for classical molecular dynamics
Product Protection, the Key to Developing High Performance Methane Selective Oxidation Catalysts
Selective, direct conversion of methane to methanol might seem an impossible task since the C−H bond energy of methane is 105 kcal mol^(−1) compared to the C−H bond energy for methanol of 94. We show here that the Catalytica catalyst is successful because the methanol is protected as methyl bisulfate, which is substantially less reactive than methanol toward the catalyst. This analysis suggests a limiting performance for systems that operate by this type of protection that is well above the Catalytica system
Foliation of the Kottler-Schwarzschild-De Sitter Spacetime by Flat Spacelike Hypersurfaces
There exist Kruskal like coordinates for the Reissner-Nordstrom (RN) black
hole spacetime which are regular at coordinate singularities. Non existence of
such coordinates for the extreme RN black hole spacetime has already been
shown. Also the Carter coordinates available for the extreme case are not
manifestly regular at the coordinate singularity, therefore, a numerical
procedure was developed to obtain free fall geodesics and flat foliation for
the extreme RN black hole spacetime. The Kottler-Schwarzschild-de Sitter
(KSSdS) spacetime geometry is similar to the RN geometry in the sense that,
like the RN case, there exist non-singular coordinates when there are two
distinct coordinate singularities. There are no manifestly regular coordinates
for the extreme KSSdS case. In this paper foliation of all the cases of the
KSSdS spacetime by flat spacelike hypersurfaces is obtained by introducing a
non-singular time coordinate.Comment: 12 pages, 4 figure
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 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 is also proposed.Comment: AMSLATEX, 21page
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
Angle Dependent Magnetoresistance of the Layered Organic Superconductor \kappa-(ET)2Cu(NCS)2: Simulation and Experiment
The angle-dependences of the magnetoresistance of two different isotopic
substitutions (deuterated and undeuterated) of the layered organic
superconductor \kappa-(ET)2Cu(NCS)2 are presented. The angle dependent
magnetoresistance oscillations (AMRO) arising from the quasi-one-dimensional
(Q1D) and quasi-two-dimensional (Q2D) Fermi surfaces in this material are often
confused. By using the Boltzman transport equation extensive simulations of the
AMRO are made that reveal the subtle differences between the different species
of oscillation. No significant differences are observed in the electronic
parameters derived from quantum oscillations and AMRO for the two isotopic
substitutions. The interlayer transfer integrals are determined for both
isotopic substitutions and a slight difference is observed which may account
for the negative isotope effect previously reported [1]. The success of the
semi-classical simulations suggests that non-Fermi liquid effects are not
required to explain the interlayer-transport in this system.Comment: 15 pages, 16 figure
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
Iridium complexes bearing a PNP ligand, favoring facile C(sp^3)–H bond cleavage
Hydrogen iodide is lost upon reaction of PNP with IrI_3, where PNP = 2,6-bis-(di-t-butylphosphinomethyl)pyridine to give crystallographically characterized Ir(PNP)*(I)_2, which reacts with H_2 to give Ir(PNP)(H)(I)_2. Ir(PNP)(Cl)_3 is relatively inert towards the intramolecular C–H activation of the tert-butyl's of the PNP ligand
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