1,878 research outputs found
USE OF CREDIT EVALUATION PROCEDURES AT AGRICULTURAL BANKS IN MINNESOTA: 1991 SURVEY RESULTS
Agricultural Finance,
The Hamiltonian of the V 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
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 =1/2 ground state and low-lying =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
Vibrational signatures for low-energy intermediate-sized Si clusters
We report low-energy locally stable structures for the clusters Si20 and Si21. The structures were obtained by performing geometry optimizations within the local density approximation. Our calculated binding energies for these clusters are larger than any previously reported for this size regime. To aid in the experimental identification of the structures, we have computed the full vibrational spectra of the clusters, along with the Raman and IR activities of the various modes using a recently developed first-principles technique. These represent, to our knowledge, the first calculations of Raman and IR spectra for Si clusters of this size
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)
Density-functional-based predictions of Raman and IR spectra for small Si clusters
We have used a density-functional-based approach to study the response of silicon clusters to applied electric fields. For the dynamical response, we have calculated the Raman activities and infrared (IR) intensities for all of the vibrational modes of several clusters (SiN with N=3-8, 10, 13, 20, and 21) using the local density approximation (LDA). For the smaller clusters (N=3-8) our results are in good agreement with previous quantum-chemical calculations and experimental measurements, establishing that LDA-based IR and Raman data can be used in conjunction with measured spectra to determine the structure of clusters observed in experiment. To illustrate the potential of the method for larger clusters, we present calculated IR and Raman data for two low-energy isomers of Si10 and for the lowest-energy structure of Si13 found to date. For the static response, we compare our calculated polarizabilities for N=10, 13, 20, and 21 to recent experimental measurements. The calculated results are in rough agreement with experiment, but show less variation with cluster size than the measurements. Taken together, our results show that LDA calculations can offer a powerful means for establishing the structures of experimentally fabricated clusters and nanoscale systems
DFT calculation of the intermolecular exchange interaction in the magnetic Mn dimer
The dimeric form of the single-molecule magnet
[MnOCl(OCEt)(py)] 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
Theory of Tunneling Spectroscopy in a Mn Single-Electron Transistor by Density-Functional Theory Methods
We consider tunneling transport through a Mn molecular magnet using
spin density functional theory. A tractable methodology for constructing
many-body wavefunctions from Kohn-Sham orbitals allows for the determination of
spin-dependent matrix elements for use in transport calculations. The tunneling
conductance at finite bias is characterized by peaks representing transitions
between spin multiplets, separated by an energy on the order of the magnetic
anisotropy. The energy splitting of the spin multiplets and the spatial part of
their many-body wave functions, describing the orbital degrees of freedom of
the excess charge, strongly affect the electronic transport, and can lead to
negative differential conductance.Comment: 4 pages, 3 figures, a revised version with minor change
Land snail diversity can reflect degrees of anthropogenic disturbance
Faunal indicators of old-growth forests in heavily-disturbed regions are virtually non-existent. However, land snails, in particular micro-snails, could reflect the impact of land-use on ecosystem integrity. Because of their size, limited mobility, and propensity to spend their entire lives at one locality due to lack of migratory behavior, micro-snails are susceptible to changes in land-use within forested ecosystems. Therefore, we proposed the hypothesis that micro-snails would reflect land-use in forested ecosystems. We sampled snail communities in paired old-growth and second-growth forests in three distinct ecoregions. Species diversity, richness, and abundance were greater in two of the three old-growth sites compared to paired second-growth sites. Across all of the ecoregions, 21 out of 70 species had an affinity for old-growth. Eighteen of which were statistically significant. These results suggest that anthropogenic disturbance plays a key role in shaping species diversity and community structure of land snail fauna. However, site specific factors also appear to be important moderators of the response, and the mechanisms of the process remain to be studied. Snails appear to be a promising group of organisms to use as indicators of historic forest disturbance. In order to maintain ecological integrity, forest managers should consider management strategies that are low impact and protect existing patches of old-growth forests
Photo-excitation of a light-harvesting supra-molecular triad: a Time-Dependent DFT study
We present the first time-dependent density-functional theory (TDDFT)
calculation on a light harvesting triad carotenoid-diaryl-porphyrin-C60.
Besides the numerical challenge that the ab initio study of the electronic
structure of such a large system presents, we show that TDDFT is able to
provide an accurate description of the excited state properties of the system.
In particular we calculate the photo-absorption spectrum of the supra-molecular
assembly, and we provide an interpretation of the photo-excitation mechanism in
terms of the properties of the component moieties. The spectrum is in good
agreement with experimental data, and provides useful insight on the
photo-induced charge transfer mechanism which characterizes the system.Comment: Accepted for publication on JPC, March 09th 200
Theoretical calculations of magnetic order and anisotropy energies in molecular magnets
We present theoretical electronic structure calculations on the nature of electronic states and the magnetic coupling in the Mn12O12 free cluster and the Mn12O12(RCOO)16(H2O)4 molecular magnetic crystal. The calculations have been performed with the all-electron full-potential NRLMOL code. We find that the free Mn12O12cluster relaxes to an antiferromagneticcluster with no net moment. However, when coordinated by sixteen HCOO ligands and four H2O groups, as it is in the molecular crystal, we find that the ferrimagnetic ordering and geometrical and magnetic structure observed in the experiments is restored. Local Mn moments for the free and ligandated molecular magnets are presented and compared to experiment. We identify the occupied and unoccupied electronic states that are most responsible for the formation of the large anisotropy barrier and use a recently developed full-space and full-potential method for calculating the spin–orbit coupling interaction and anisotropy energies. Our calculated second-order anisotropy energy is in excellent agreement with experiment
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