Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn10_{10} single molecule magnet

We report the electronic structure and magnetic ordering of the single molecule magnet [Mn$_{10}$O$_{4}$(2,2'-biphenoxide)$_{4}$Br$_{12}$]$^{4-}$ based on first-principles all-electron density-functional calculations. We find that two of the ten core Mn atoms are coupled antiferromagnetically to the remaining eight, resulting in a ferrimagnetic ground state with total spin S=13. The calculated magnetic anisotropy barrier is found to be 9 K in good agreement with experiment. The presence of the Br anions impact the electronic structure and therefore the magnetic properties of the 10 Mn atoms. However, the electric field due to the negative charges has no significant effect on the magnetic anisotropy.Comment: 4 pages, submitted to PR

The Hamiltonian of the V15_{15} Spin System from first-principles Density-Functional Calculations

We report first-principles all-electron density-functional based studies of the electronic structure, magnetic ordering and anisotropy for the V$_{15}$ molecular magnet. From these calculations, we determine a Heisenberg Hamiltonian with four antiferromagnetic and one {\em ferromagnetic} coupling. We perform direct diagonalization to determine the temperature dependence of the susceptibility. This Hamiltonian reproduces the experimentally observed spin $S$=1/2 ground state and low-lying $S$=3/2 excited state. A small anisotropy term is necessary to account for the temperature independent part of the magnetization curve.Comment: 4 pages in RevTeX format + 2 ps-figures, accepted by PRL Feb. 2001 (previous version was an older version of the paper

Theoretical infra-red, Raman, and Optical spectra of the B36N36 cage

The B36N36 fullerene-like cage structure was proposed as candidate structure for the single-shell boron-nitride cages observed in electron-beam irradiation experiment. We have performed all electron density functional calculations, with large polarized Gaussian basis sets, on the B36N36 cage. We show that the cage is energetically and vibrationally stable. The infra-red, Raman and optical spectra are calculated. The predicted spectra, in combination with experimentally measured spectra, will be useful in conclusive assignment of the proposed B36N36 cage. The vertical and adiabatic ionization potentials as well as static dipole polarizability are also reported.Comment: RevTex, 4 pages, 4 figures (TO appear in Physical Review A (Breif Report)

DFT calculation of the intermolecular exchange interaction in the magnetic Mn4_4 dimer

The dimeric form of the single-molecule magnet [Mn$_4$O$_3$Cl$_4$(O$_2$CEt)$_3$(py)$_3$]$_2$ recently revealed interesting phenomena: no quantum tunneling at zero field and tunneling before magnetic field reversal. This is attributed to substantial antiferromagnetic exchange interaction between different monomers. The intermolecular exchange interaction, electronic structure and magnetic properties of this molecular magnet are calculated using density-functional theory within generalized-gradient approximation. Calculations are in good agreement with experiment.Comment: 4 page

Membrane solitons in eight-dimensional hyper-Kaehler backgrounds

We derive the BPS equations satisfied by lump solitons in $(2+1)$-dimensional sigma models with toric 8-dimensional hyper-K\"ahler (${HK}_8$) target spaces and check they preserve 1/2 of the supersymmetry. We show how these solitons are realised in M theory as M2-branes wrapping holomorphic 2-cycles in the \bE^{1,2}\times {HK}_8 background. Using the $\kappa$-symmetry of a probe M2-brane in this background we determine the supersymmetry they preserve, and note that there is a discrepancy in the fraction of supersymmetry preserved by these solitons as viewed from the low energy effective sigma model description of the M2-brane dynamics or the full M theory. Toric ${HK}_8$ manifolds are dual to a Hanany-Witten setup of D3-branes suspended between 5-branes. In this picture the lumps correspond to vortices of the three dimensional ${\mathcal N}=3$ or ${\mathcal N}=4$ theory.Comment: 12+1 pages. LaTex. v2: Typos corrected and references adde

Kondo resonances and anomalous gate dependence of electronic conduction in single-molecule transistors

We report Kondo resonances in the conduction of single-molecule transistors based on transition metal coordination complexes. We find Kondo temperatures in excess of 50 K, comparable to those in purely metallic systems. The observed gate dependence of the Kondo temperature is inconsistent with observations in semiconductor quantum dots and a simple single-dot-level model. We discuss possible explanations of this effect, in light of electronic structure calculations.Comment: 5 pages, four figures. Supplementary material at http://www.ruf.rice.edu/~natelson/publications.htm

A comparison of times series approaches for dendroecological reconstructions of past canopy disturbance events

Time series analysis can identify outliers in tree-ring widths that may not only indicate past disturbances, but may also estimate the subsequent effects of these disturbances on tree growth. Finding a way to isolate these disturbance signals from tree-ring time series could have broad applications in forest ecology and management. Time series outliers may be expressed as pulse, step, or trend interventions, but few dendroecological studies have explored how well these different types of interventions express the response of tree-ring widths to a canopy disturbance resulting in a release event. This study addresses that question by comparing two different time series approaches for detecting release events: a pulse intervention approach and a new combined step and trend (CST) intervention approach. These methods are tested against tree-ring collections with known historical canopy disturbance events: northern red oaks (Quercus rubra) in New York released by the chestnut blight during the early 1920s, eastern hemlocks (Tsuga canadensis) in Pennsylvania released by adjacent selective logging in 1910, and northern red oaks and chestnut oaks (Quercus montana) in West Virginia released through an experimental thinning in 1982. Clusters of CST interventions, but not pulse interventions, were detected for all three collections during and immediately after the known disturbance events, showing that a CST intervention approach consistently reconstructs these release events. In addition, a CST intervention approach isolated canopy disturbance signals from tree-ring widths as disturbance-growth indices. Detrending disturbances from tree-ring widths provides an alternative approach to reconstruct climate in closed-canopy forests; however, just as importantly, disturbance-growth indices created through this method can also reconstruct changes in tree growth rates, biomass, or carbon resulting from a past disturbance event or forest thinning

Predicted Infrared and Raman Spectra for Neutral Ti_8C_12 Isomers

Using a density-functional based algorithm, the full IR and Raman spectra are calculated for the neutral Ti_8C_12 cluster assuming geometries of Th, Td, D2d and C3v symmetry. The Th pentagonal dodecahedron is found to be dynamically unstable. The calculated properties of the relaxed structure having C3v symmetry are found to be in excellent agreement with experimental gas phase infrared results, ionization potential and electron affinity measurements. Consequently, the results presented may be used as a reference for further experimental characterization using vibrational spectroscopy.Comment: 6 pages, 5 figures. Physical Review A, 2002 (in press

Crop Rotation Effects on N03-N Leaching and Corn Yields Under Manure Management Practices

Nonpoint source nutrient pollution is recognized as an important environmental and social issue for several reasons. First, manure from swine production facilities can have serious impacts on the quality of surface and ground water resources. Second, several states are in the process of creating laws to reduce nitrogen and phosphorus loadings from manure to soil and water resources. Third, pollution of water resources from nutrients supplied by manure to croplands will set parameters for developing public policies on the management of manure