Nature of the high-pressure transition in Fe2O3 hematite

We present a new method to separate the crystallographic and electronic phase transitions in hematite using x-ray emission spectroscopy and x-ray diffraction. Our observations, based on the behavior of a metastable high-pressure phase in the stability domain of the low-pressure phase, show that the electronic transition is preempted by the crystallographic transition. The former occurs only afterwards in the high-pressure phase, possibly as a result of a Mott transition. The idea that the electronic transition drives the transition in hematite is therefore invalidated. Such methods should help elucidate the mechanics and the driving forces behind a number of first-order high-pressure phase transitions.     

Near-sighted superlens

We consider the problem of subwavelength imaging via a slab of a left-handed medium (LHM) in the presence of material losses. We derive the analytical expression for the resolution limit of a LHM-based lens and demonstrate that the area of its subwavelength performance is usually limited to the near-field zone.     

Will a large complex system with time delays be stable?

In 1972 May showed that for a large linear system with random coupling the system size and the average coupling strength must together satisfy a simple inequality to ensure the stability of the equilibrium point. Here we extend the analysis to delay coupled systems. Our calculations establish that the same inequality obtained by May constrains the stability for systems randomly coupled through discrete and distributed delays.     

Hole interactions with molecular vibrations on DNA

We report on a study of the interactions between holes and molecular vibrations on dry DNA using photoinduced infrared absorption spectroscopy. Laser photoexcited holes are found to have a room-temperature lifetime in excess of tau > 1 ms, clearly indicating the presence of localization. However, from a quantitative model analysis of the frequency shifts of vibrational modes caused by the holes, we find the hole-vibrational coupling constant to be relatively small, lambda approximately 0.2. This interaction leads to a change in the conformational energy of DeltaE0 approximately 0.015 eV, which is too small to cause self-trapping at room temperature. We conclude that, at least in the dry (A) form, DNA is best understood in terms of a double chain of coupled quantum dots arising from the pseudorandom chain sequence of base pairs, in which Anderson localization prevents the formation of a metallic state.     

Synthesis of readily cleavable immobilized 1,10-phenanthroline resins

1,10-Phenanthroline is derivatized and ultimately immobilized on two different polystyrene/divinylbenzene solid supports using convenient methodology. All syntheses are amenable to semiautomatic processing and are scalable for high-throughput screening. A domino copper-catalyzed coupling-cyclization reaction is used to illustrate applicability in catalytic studies.     

Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids

The electron density, its gradient, and the Kohn-Sham orbital kinetic energy density are the local ingredients of a meta-generalized gradient approximation (meta-GGA). We construct a meta-GGA density functional for the exchange-correlation energy that satisfies exact constraints without empirical parameters. The exchange and correlation terms respect two paradigms: one- or two-electron densities and slowly varying densities, and so describe both molecules and solids with high accuracy, as shown by extensive numerical tests. This functional completes the third rung of "Jacob's ladder" of approximations, above the local spin density and GGA rungs.