Nature of proton transport in a water-filled carbon nanotube and in liquid water

Proton transport (PT) in bulk liquid water and within a thin water-filled carbon nanotube has been examined with ab initio pathintegral molecular dynamics (PIMD). Barrierless proton transfer is observed in each case when quantum nuclear effects (QNEs) are accounted for. The key difference between the two systems is that in the nanotube facile PT is facilitated by a favorable prealignment of water molecules, whereas in bulk liquid water solvent reorganization is required prior to PT. Configurations where the quantum excess proton is delocalized over several adjacent water molecules along with continuous interconversion between different hydration states reveals that, as in liquid water, the hydrated proton under confinement is best described as a fluxional defect, rather than any individual idealized hydration state such as Zundel, Eigen, or the so-called linear H7O3+ complex along the water chain. These findings highlight the importance of QNEs in intermediate strength hydrogen bonds (HBs) and explain why H+ diffusion through nanochannels is impeded much less than other cations.Comment: 6 pages, 4 figure

Systematic Determination of Absolute Absorption Cross-section of Individual Carbon Nanotubes

Determination of optical absorption cross-section is always among the central importance of understanding a material. However its realization on individual nanostructures, such as carbon nanotubes, is experimentally challenging due to the small extinction signal using conventional transmission measurements. Here we develop a technique based on polarization manipulation to enhance the sensitivity of single-nanotube absorption spectroscopy by two-orders of magnitude. We systematically determine absorption cross-section over broad spectral range at single-tube level for more than 50 chirality-defined single-walled nanotubes. Our data reveals chirality-dependent one-dimensional photo-physics through the behaviours of exciton oscillator strength and lifetime. We also establish an empirical formula to predict absorption spectrum of any nanotube, which provides the foundation to determine quantum efficiencies in important photoluminescence and photovoltaic processes

Magnetoelectric Coupling and Electric Control of Magnetization in Ferromagnet-Ferroelectric-Metal Superlattices

Ferromagnet-ferroelectric-metal superlattices are proposed to realize the large room-temperature magnetoelectric effect. Spin dependent electron screening is the fundamental mechanism at the microscopic level. We also predict an electric control of magnetization in this structure. The naturally broken inversion symmetry in our tri-component structure introduces a magnetoelectric coupling energy of $P M^2$. Such a magnetoelectric coupling effect is general in ferromagnet-ferroelectric heterostructures, independent of particular chemical or physical bonding, and will play an important role in the field of multiferroics.Comment: 5 pages including 3 figures and 1 tabl

Direct observation of ordered configurations of hydrogen adatoms on graphene

Ordered configurations of hydrogen adatoms on graphene have long been proposed, calculated and searched for. Here we report direct observation of several ordered configurations of H adatoms on graphene by scanning tunneling microscopy. On the top side of the graphene plane, H atoms in the configurations appear to stick to carbon atoms in the same sublattice. A gap larger than 0.6 eV in the local density of states of the configurations was revealed by scanning tunneling spectroscopy measurements. These findings can be well explained by density functional theory calculations based on double sided H configurations. In addition, factors that may influence H ordering are discussed

Path Integral Treatment of Proton Transport Processes in BaZrO3

Nuclear quantum effects on proton transfer and reorientation in BaZrO3 is investigated theoretically using the ab initio path-integral molecular-dynamics simulation technique. The result demonstrates that adding quantum fluctuations has a large effect on, in particular, the transfer barrier. The corresponding rates and diffusion coefficient are evaluated using the path-centroid transition state theory. In contrast with what is found assuming classical mechanics for the nuclear motion, the reorientation step becomes rate limiting below 600 K

First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe

We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states. The theory is able to account for both dc and magneto-optical Hall conductivities with no adjustable parameters.Comment: 4 pages, 6 figures, author list correcte