1,860 research outputs found
First-principle density-functional calculation of the Raman spectra of BEDT-TTF
We present a first-principles density-functional calculation for the Raman
spectra of a neutral BEDT-TTF molecule. Our results are in excellent agreement
with experimental results. We show that a planar structure is not a stable
state of a neutral BEDT-TTF molecule. We consider three possible conformations
and discuss their relation to disorder in these systems.Comment: 3 pages, 2 figures, submitted to the proceedings of ISCOM 200
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
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
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
Magnetic moment and anisotropy in FenCom clusters
Electronic structure calculations of FenCom (n+m=5 and 13) are used to examine the effects of alloying on the magnetic moment and magnetic anisotropies. Our density-functional studies show that many mixed clusters have moments comparable to or higher than the pure clusters. The mixed clusters, however, have very low anisotropies and could be ideal as soft magnetic materials. It is shown that shape, composition, and compositional ordering must be considered for optimization of anisotropy energies
Hydrogen adsorption and magnetic behavior of Fen and Con clusters: Controlling the magnetic moment and anisotropy one atom at a time
Theoretical studies to investigate the effect of H absorption on the magnetic moment of small Fen and Con clusters have been carried out using gradient corrected density-functional approach. Our studies on clusters containing up to four transition metal and 2 H atoms show that the successive addition of H atoms can lead to monotonic or oscillatory change from the free cluster magnetic moment. A detailed analysis of the density of electronic states shows that the variations in the magnetic moment can be related to the location of the lowest unoccupied molecular orbital in the parent cluster. It is shown that the addition of hydrogen can substantially change the magnetic anisotropy. In particular Co3H2is shown to exhibit magnetic anisotropy that is higher than any of the known anisotropies in the molecular nanomagnets
Static dipole polarizability of C70 fullerene
The electronic and vibrational contributions to the static dipole
polarizability of C70 fullerene are determined using the finite-field method
within the density functional formalism. Large polarized Gaussian basis sets
augmented with diffuse functions are used and the exchange-correlation effects
are described within the Perdew-Burke-Ernzerhof generalized gradient
approximation (PBE-GGA). The calculated polarizability of C70 is 103
Angstrom^3, in excellent agreement with the experimental value of 102
Angstrom^3, and is completely determined by the electronic part, vibrational
contribution being negligible. The ratio of polarizabilities of C70 and C60 is
1.26. The comparison of polarizability calculated with only local terms (LDA)
in the PBE functional to that obtained with PBE-GGA shows that LDA is
sufficient to determine the static dipole polarizability of C70.Comment: IOP style, 1 figur
Jurassic earthquake sequence recorded by multiple generations of sand blows, Zion National Park, Utah
Earthquakes along convergent plate boundaries commonly occur in sequences that are complete within 1 yr, and may include 8–10 events strong enough to generate sand blows. Dune crossbeds within the Jurassic Navajo Sandstone of Utah (western United States) enclose intact and truncated sand blows, and the intrusive structures that fed them. We mapped the distribution of more than 800 soft-sediment dikes and pipes at two small sites. All water-escape structures intersect a single paleo-surface, and are limited to the upper portion of the underlying set of cross-strata and the lower portion of the overlying set. A small portion of one set of crossbeds that represents ~1 yr of dune migration encloses eight generations of eruptive events. We interpret these superimposed depositional and deformational structures as the record of a single shock-aftershock earthquake sequence. The completeness and temporal detail of this paleoseismic record are unique, and were made possible when sand blows repeatedly erupted onto lee slopes of migrating dunes. Similar records should be sought in modern dunefields with shallow water tables
Superdiffusion in a Model for Diffusion in a Molecularly Crowded Environment
We present a model for diffusion in a molecularly crowded environment. The
model consists of random barriers in percolation network. Random walks in the
presence of slowly moving barriers show normal diffusion for long times, but
anomalous diffusion at intermediate times. The effective exponents for square
distance versus time usually are below one at these intermediate times, but can
be also larger than one for high barrier concentrations. Thus we observe sub-
as well as super-diffusion in a crowded environment.Comment: 8 pages including 4 figure
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