3,055 research outputs found
Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory
The static dielectric response of C60, C180, C240, C540, C720, C960, C1500,
and C2160 fullerenes is characterized by an all-electron density-functional
method. First, the screened polarizabilities of C60, C180, C240, and C540, are
determined by the finite-field method using Gaussian basis set containing 35
basis functions per atom. In the second set of calculations, the unscreened
polarizabilities are calculated for fullerenes C60 through C2160 from the
self-consistent Kohn-Sham orbitals and eigen-values using the sum-over-states
method. The approximate screened polarizabilities, obtained by applying a
correction determined within linear response theory show excellent agreement
with the finite-field polarizabilities. The static dipole polarizability per
atom in C2160 is (4 Angstrom^3) three times larger than that in C60 (1.344
Angstrom^3). Our results reduce the uncertainty in various theoretical models
used previously to describe the dielectric response of fullerenes and show that
quantum size effects in polarizability are significantly smaller than
previously thought.Comment: RevTex, 3 figure
Electronic, magnetic, and vibrational properties of the molecular magnet Mn4 monomer and dimer
A new type of the single-molecule magnet [Mn_4 O_3 Cl_4 (O_2 CEt)_3(py)_3]
forms dimers. Recent magnetic hysteresis measurements on this single-molecular
magnet revealed interesting phenomena: an absence of quantum tunneling at zero
magnetic field and tunneling before magnetic field reversal. This is attributed
to a significant antiferromagnetic exchange interaction between different
monomers. To investigate this system, we calculate the electronic structure,
magnetic properties, intramolecular and intermolecular exchange interactions
using density-functional theory within the generalized-gradient approximation.
Our calculations agree with experiment. We also calculate vibrational infrared
absorption and Raman scattering intensities for the monomer which can be tested
experimentally.Comment: submitted to Journal of Physics and Chemistry of Solid
Electronic structure, vibrational stability, infra-red, and Raman spectra of B24N24 cages
We examine the vibrational stability of three candidate structures for the
B24N24 cage and report their infra-red (IR) and Raman spectra. The candidate
structures considered are a round cage with octahedral O symmetry, a cage with
S_4 symmetry that satisfies the isolated square rule, and a cage of S_8
symmetry, which combines the caps of the (4,4) nanotube, and contains two extra
squares and octagons. The calculations are performed within density functional
theory, at the all electron level, with large basis sets, and within the
generalized gradient approximation. The vertical ionization potential (VIP) and
static dipole polarizability are also reported. The
S_4 and S_8 cages are energetically nearly degenerate and are favored over
the O cage which has six extra octagons and squares. The IR and Raman spectra
of the three clusters show notable differences providing thereby a way to
identify and possibly synthesize the cages.Comment: (Uses Elsevier style file; To appear in Chemical Physics Letters
Magnetic ordering, electronic structure and magnetic anisotropy energy in the high-spin Mn single molecule magnet
We report the electronic structure and magnetic ordering of the single
molecule magnet [MnO(2,2'-biphenoxide)Br]
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
Density-Functional-Based Determination of the CH3-CH4 Hydrogen Exchange Reaction Barrier
Due to the overbinding that is inherent in existing {\em local}
approximations to the density-functional formalism, certain reaction energies
have not been accessible. Since the generalized gradient approximation
significantly decreases the overbinding, prospects for density-functional-based
reaction dynamics are promising. Results on the generalized-gradient based
determination of the CH3-CH4 hydrogen exchange reaction are presented.
Including all Born-Oppenheimer effects an energy barrier of 9.5 kcal/Mole is
found which is a very significant improvement over the local-density
approximation.Comment: 5 twocolumn pages (needs twocolumn.sty), revtex, 3 figures, To appear
in Chem.Phys.Let
USE OF CREDIT EVALUATION PROCEDURES AT AGRICULTURAL BANKS IN MINNESOTA: 1991 SURVEY RESULTS
Agricultural Finance,
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