Surface reaction of alkynes and alkenes with H-Si(111): a density functional theory study

Recent experiments on the addition of alkene and alkyne molecules to H-terminated silicon surfaces have provided evidence for a surface chain reaction initiated at isolated Si dangling bonds and involving an intermediate carbon radical state, which, after abstraction of a hydrogen atom from a neighboring Si-H unit, transforms into a stable adsorbed species plus a new Si dangling bond. Using periodic density functional theory (DFT) calculations, together with an efficient method for determining reaction pathways, we have studied the initial steps of this chain reaction for a few different terminal alkynes and alkenes interacting with an isolated Si dangling bond on an otherwise H-saturated Si(111) surface. Calculated minimum energy pathways (MEPs) indicate that the chain mechanism is viable in the case of C(2)H(2), whereas for C(2)H(4) the stabilization of the intermediate state is so small and the barrier for H-abstraction so (relatively) large that the molecule is more likely to desorb than to form a stable adsorbed species. For phenylacetylene and styrene, stabilization of the intermediate state and decrease of the H-abstraction barrier take place. While a stable adsorbed species exists in both cases, the overall heat of adsorption is larger for the alkyne molecules.     

In situ organogelation at room temperature: direct synthesis of gelators in organic solvents

Organogels are formed through a conventional organogelation involving a heating process and an in situ organogelation at room temperature. The conventional organogelation is carried out by dissolution of gelators by heating, while the in situ organogelation is performed by mixing of highly reactive methyl 2,6-diisocyanatohexanoate (LDI) or 2-isocyanatoethyl 2,6-diisocyanatohexanoate (LTI) and alkylamines. The in situ organogelation produced the organogels within several seconds after mixing. The organogels prepared by the in situ organogelation showed quite similar FT-IR spectra and SEM photographs to those formed by conventional organogelation. Moreover, the in situ organogelation using LTI and octylamine as well as dodecylamine produced organogels of acetone, ethyl acetate, and acetonitrile that gelators 5 and 6 cannot gel through conventional organogelation.     

The first bowl-shaped stable neutral radical with a corannulene system: synthesis and characterization of the electronic structure

[structure: see text] A bowl-shaped neutral radical with a corannulene system has been designed and synthesized for the first time as a stable solid in air. An unequivocal characterization of the electronic properties of the radical shows that an appreciable amount of spin delocalization extends onto the corannulene unit's curved surface.     

Optimal Control Problem Associated with Jump Processes

An optimal portfolio/control problem is considered for a two-dimen\-sional model in finance. A pair consisting of the wealth process and cumulutative consumption process driven by a geometric Lévy process is controlled by adapted processes. The value function appears and turns out to be a viscosity solution to some integro-differential equation, by using the Bellman principle.     

Canceling branch points and cusps on projections of knotted surfaces in -space

For a knotted surface in -space, its generic projection into -space has branch points as its singularities, and its successive projection into -space has fold points and cusps as its singularities. In this paper, we show that for non-orientable knotted surfaces, the numbers of branch points and cusps can be minimized by isotopy.

     

Computation of multiple eigenvalues of infinite tridiagonal matrices

In this paper, it is first given as a necessary and sufficient condition that infinite matrices of a certain type have double eigenvalues. The computation of such double eigenvalues is enabled by the Newton method of two variables. The three-term recurrence relations obtained from its eigenvalue problem (EVP) subsume the well-known relations of (A) the zeros of ; (B) the zeros of ; (C) the EVP of the Mathieu differential equation; and (D) the EVP of the spheroidal wave equation. The results of experiments are shown for the three cases (A)-(C) for the computation of their ``double pairs'.

     

Generation of harmonics of femtosecond radiation from the surface of aluminum targets

The results of a study of the generation of harmonics from a laser plasma resulting from the interaction of radiation of femtosecond duration (λ=1.06 μm, t=475 fs, and I～2×10¹⁷ W cm^?2) with aluminum targets are presented. The observed frequency shift of harmonics to the short-wavelength region (1.6 and 5.1 nm for the second and fifth harmonics, respectively) is determined by a collisionless absorption resulting from an anomalous skin effect. The efficiencies of conversion into the second and fifth harmonics in an s-polarized pumping field were lower than the conversion efficiencies in a p-polarized pumping field by a factor of eight and a factor of two, respectively (for intensities I<10¹⁷ W cm^?2). With a further increase in the pumping intensity, these values decreased to 0.8 and 0.5, respectively. The mechanisms of such behavior of the conversion process are considered.     

Time-resolved Auger decay in CsBr using high harmonics

The temperature-dependent decay dynamics of innershell holes in CsBr was measured by using high harmonics. The measured lifetime was as short as 1.5 ps at 340 K due to increasing the Auger-allowed final state density in the Urbach exciton tail, whereas it is 1.1 ns at 10 K, determined by radiative recombination. The temperature-dependent Auger lifetime extrapolated to a high temperature corresponds to the fully energy-allowed Auger decay. In the model to be presented, this yields an interatomic Auger decay lifetime of 2.4+3.8/-1.5 fs, in line with a theoretical calculation for NaF.     

Back-to-back correlations of high-p(T) hadrons in relativistic heavy-ion collisions

We investigate the suppression factor and the azimuthal correlation function for high p(T) hadrons in central Au+Au collisions at sqrt[s(NN)]=200 GeV by using a dynamical model in which hydrodynamics is combined with explicitly traveling jets. We study the effects of parton energy loss in a hot medium, intrinsic k(T) of partons in a nucleus, and p (perpendicular) broadening of jets on the back-to-back correlations of high p(T) hadrons. Parton energy loss is found to be a dominant effect on the reduction of the awayside peaks in the correlation function.