Controlled Contact to a C60 Molecule

The conductance of C60 on Cu(100) is investigated with a low-temperature scanning tunneling microscope. At the transition from tunneling to the contact regime the conductance of C60 adsorbed with a pentagon-hexagon bond rises rapidly to 0.25 conductance quanta G0. An abrupt conductance jump to G0 is observed upon further decreasing the distance between the instrument's tip and the surface. Ab-initio calculations within density functional theory and non-equilibrium Green's function techniques explain the experimental data in terms of the conductance of an essentially undeformed C60. From a detailed analysis of the crossover from tunneling to contact we conclude that the conductance in this region is strongly affected by structural fluctuations which modulate the tip-molecule distance.Comment: 4 pages, 3 figure

Hydration increases the lifetime of HSO5 and enhances its ability to act as a nucleation precursor – a computational study

Recent experimental findings indicate that HSO5 radicals may play a key role in the nucleation of atmospheric SO2 oxidation products. HSO5 radicals are metastable intermediates formed in the SO2 oxidation process, and their stability and lifetime are, at present, highly uncertain. Previous high-level computational studies have predicted rather low stabilities for HSO5 with respect to dissociation into SO3+HO2, and have predicted the net reaction HSO3+OH→SO3+HO2 to be slightly exothermal. However, these studies have not accounted for hydration of HSO5 or its precursor HSO3. In this study, we have estimated the effect of hydration on the stability and lifetime of HSO5 using the advanced quantum chemical methods CCSD(T) and G3B3. We have computed formation energies and free energies for mono- and dihydrates of OH, HSO3, HSO5, SO3 and HO2, and also reanalyzed the individual steps of the HSO3+O2→HSO5→SO3+HO2 reaction at a higher level of theory than previously published. Our results indicate that hydration is likely to significantly prolong the lifetime of the HSO5 intermediate in atmospheric conditions, thus increasing the probability of reactions that form products with more than one sulfur atom. Kinetic modeling indicates that these results may help explain the experimental observations that a mixture of sulfur-containing products formed from SO2 oxidation by OH radicals nucleates much more effectively than sulfuric acid taken from a liquid reservoir

Controlling the Kondo Effect in CoCu_n Clusters Atom by Atom

Clusters containing a single magnetic impurity were investigated by scanning tunneling microscopy, spectroscopy, and ab initio electronic structure calculations. The Kondo temperature of a Co atom embedded in Cu clusters on Cu(111) exhibits a non-monotonic variation with the cluster size. Calculations model the experimental observations and demonstrate the importance of the local and anisotropic electronic structure for correlation effects in small clusters.Comment: 4 pages, 4 figure

D'atri spaces of type k and related classes of geometries concerning jacobi operators

In this article we continue the study of the geometry of $k$-D'Atri spaces, $$ $\leq n-1$ ($n$ denotes the dimension of the manifold)$,$ began by the second author. It is known that $k$-D'Atri spaces, $k\geq 1,$ are related to properties of Jacobi operators $R_{v}$ along geodesics, since she has shown that ${\operatorname{tr}}R_{v}$, ${\operatorname{tr}}R_{v}^{2}$ are invariant under the geodesic flow for any unit tangent vector $v$. Here, assuming that the Riemannian manifold is a D'Atri space, we prove in our main result that ${\operatorname{tr}}R_{v}^{3}$ is also invariant under the geodesic flow if $k\geq 3$. In addition, other properties of Jacobi operators related to the Ledger conditions are obtained and they are used to give applications to Iwasawa type spaces. In the class of D'Atri spaces of Iwasawa type, we show two different characterizations of the symmetric spaces of noncompact type: they are exactly the $\frak{C}$-spaces and on the other hand they are $k$ -D'Atri spaces for some $k\geq 3.$ In the last case, they are $k$-D'Atri for all $k=1,...,n-1$ as well. In particular, Damek-Ricci spaces that are $k$-D'Atri for some $k\geq 3$ are symmetric. Finally, we characterize $k$-D'Atri spaces for all $k=1,...,n-1$ as the $\frak{SC}$-spaces (geodesic symmetries preserve the principal curvatures of small geodesic spheres). Moreover, applying this result in the case of 4% -dimensional homogeneous spaces we prove that the properties of being a D'Atri (1-D'Atri) space, or a 3-D'Atri space, are equivalent to the property of being a $k$-D'Atri space for all $k=1,2,3$.Comment: 19 pages. This paper substitute the previous one where one Theorem has been deleted and one section has been adde

Phase operators, phase states and vector phase states for SU(3) and SU(2,1)

This paper focuses on phase operators, phase states and vector phase states for the sl(3) Lie algebra. We introduce a one-parameter generalized oscillator algebra A(k,2) which provides a unified scheme for dealing with su(3) (for k < 0), su(2,1) (for k > 0) and h(4) x h(4) (for k = 0) symmetries. Finite- and infinite-dimensional representations of A(k,2) are constructed for k < 0 and k > 0 or = 0, respectively. Phase operators associated with A(k,2) are defined and temporally stable phase states (as well as vector phase states) are constructed as eigenstates of these operators. Finally, we discuss a relation between quantized phase states and a quadratic discrete Fourier transform and show how to use these states for constructing mutually unbiased bases