1,249 research outputs found
Stretching dependence of the vibration modes of a single-molecule Pt-H2-Pt bridge
A conducting bridge of a single hydrogen molecule between Pt electrodes is
formed in a break junction experiment. It has a conductance near the quantum
unit, G_0 = 2e^2/h, carried by a single channel. Using point contact
spectroscopy three vibration modes are observed and their variation upon
stretching and isotope substitution is obtained. The interpretation of the
experiment in terms of a Pt-H_2-Pt bridge is verified by Density Functional
Theory calculations for the stability, vibrational modes, and conductance of
the structure.Comment: 5 pages, 4 figure
Requirements of an Integrated Formal Method for Intelligent Swarms
NASA is investigating new paradigms for future space exploration, heavily focused on the (still) emerging technologies of autonomous and autonomic systems [47, 48, 49]. Missions that rely on multiple, smaller, collaborating spacecraft, analogous to swarms in nature, are being investigated to supplement and complement traditional missions that rely on one large spacecraft [16]. The small spacecraft in such missions would each be able to operate on their own to accomplish a part of a mission, but would need to interact and exchange information with the other spacecraft to successfully execute the mission
Size--sensitive melting characteristics of gallium clusters: Comparison of Experiment and Theory for Ga and Ga
Experiments and simulations have been performed to examine the
finite-temperature behavior of Ga and Ga clusters.
Specific heats and average collision cross sections have been measured as a
function of temperature, and the results compared to simulations performed
using first principles Density--Functional Molecular--Dynamics. The
experimental results show that while Ga apparently undergoes a
solid--liquid transition without a significant peak in the specific--heat,
Ga melts with a relatively sharp peak. Our analysis of the
computational results indicate a strong correlation between the ground--state
geometry and the finite--temperature behavior of the cluster. If the
ground--state geometry is symmetric and "ordered" the cluster is found to have
a distinct peak in the specific--heat. However, if the ground--state geometry
is amorphous or "disordered" the cluster melts without a peak in the
specific--heat.Comment: 6 figure
Maximally localized Wannier functions in LaMnO3 within PBE+U, hybrid functionals, and partially self-consistent GW: an efficient route to construct ab-initio tight-binding parameters for e_g perovskites
Using the newly developed VASP2WANNIER90 interface we have constructed
maximally localized Wannier functions (MLWFs) for the e_g states of the
prototypical Jahn-Teller magnetic perovskite LaMnO3 at different levels of
approximation for the exchange-correlation kernel. These include conventional
density functional theory (DFT) with and without additional on-site Hubbard U
term, hybrid-DFT, and partially self-consistent GW. By suitably mapping the
MLWFs onto an effective e_g tight-binding (TB) Hamiltonian we have computed a
complete set of TB parameters which should serve as guidance for more elaborate
treatments of correlation effects in effective Hamiltonian-based approaches.
The method-dependent changes of the calculated TB parameters and their
interplay with the electron-electron (el-el) interaction term are discussed and
interpreted. We discuss two alternative model parameterizations: one in which
the effects of the el-el interaction are implicitly incorporated in the
otherwise "noninteracting" TB parameters, and a second where we include an
explicit mean-field el-el interaction term in the TB Hamiltonian. Both models
yield a set of tabulated TB parameters which provide the band dispersion in
excellent agreement with the underlying ab initio and MLWF bands.Comment: 30 pages, 7 figure
Pressure-Induced Interlinking of Carbon Nanotubes
We predict new forms of carbon consisting of one and two dimensional networks
of interlinked single wall carbon nanotubes, some of which are energetically
more stable than van der Waals packing of the nanotubes on a hexagonal lattice.
These interlinked nanotubes are further transformed with higher applied
external pressures to more dense and complicated stable structures, in which
curvature-induced carbon sp re-hybridizations are formed. We also discuss
the energetics of the bond formation between nanotubes and the electronic
properties of these predicted novel structures.Comment: 4 pages, 4 postscript figures; To be appear in PR
Evidence of silicene in honeycomb structures of silicon on Ag(111)
In the search for evidence of silicene, a two-dimensional honeycomb lattice
of silicon, it is important to obtain a complete picture for the evolution of
Si structures on Ag(111), which is believed to be the most suitable substrate
for growth of silicene so far. In this work we report the finding and evolution
of several monolayer superstructures of silicon on Ag(111) depending on the
coverage and temperature. Combined with first-principles calculations, the
detailed structures of these phases have been illuminated. These structure were
found to share common building blocks of silicon rings, and they evolve from a
fragment of silicene to a complete monolayer silicene and multilayer silicene.
Our results elucidate how silicene formes on Ag(111) surface and provide
methods to synthesize high-quality and large-scale silicene.Comment: 6 pages, 4 figure
Maximally-localized generalized Wannier functions for composite energy bands
We discuss a method for determining the optimally-localized set of
generalized Wannier functions associated with a set of Bloch bands in a
crystalline solid. By ``generalized Wannier functions'' we mean a set of
localized orthonormal orbitals spanning the same space as the specified set of
Bloch bands. Although we minimize a functional that represents the total spread
sum_n [ _n - _n^2 ] of the Wannier functions in real space, our method
proceeds directly from the Bloch functions as represented on a mesh of
k-points, and carries out the minimization in a space of unitary matrices
U_mn^k describing the rotation among the Bloch bands at each k-point. The
method is thus suitable for use in connection with conventional
electronic-structure codes. The procedure also returns the total electric
polarization as well as the location of each Wannier center. Sample results for
Si, GaAs, molecular C2H4, and LiCl will be presented.Comment: 22 pages, two-column style with 4 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#nm_wan
First principles theory of inelastic currents in a scanning tunneling microscope
A first principles theory of inelastic tunneling between a model probe tip
and an atom adsorbed on a surface is presented, extending the elastic tunneling
theory of Tersoff and Hamann. The inelastic current is proportional to the
change in the local density of states at the center of the tip due to the
addition of the adsorbate. We use the theory to investigate the vibrational
heating of an adsorbate below an STM tip. We calculate the desorption rate of H
from Si(100)-H(21) as function of the sample bias and tunnel current,
and find excellent agreement with recent experimental data.Comment: 5 pages, RevTeX, epsf file
Molecular geometry optimization with a genetic algorithm
We present a method for reliably determining the lowest energy structure of
an atomic cluster in an arbitrary model potential. The method is based on a
genetic algorithm, which operates on a population of candidate structures to
produce new candidates with lower energies. Our method dramatically outperforms
simulated annealing, which we demonstrate by applying the genetic algorithm to
a tight-binding model potential for carbon. With this potential, the algorithm
efficiently finds fullerene cluster structures up to starting
from random atomic coordinates.Comment: 4 pages REVTeX 3.0 plus 3 postscript figures; to appear in Physical
Review Letters. Additional information available under "genetic algorithms"
at http://www.public.iastate.edu/~deaven
Unconventional magnetism in all-carbon nanofoam
We report production of nanostructured carbon foam by a high-repetition-rate,
high-power laser ablation of glassy carbon in Ar atmosphere. A combination of
characterization techniques revealed that the system contains both sp2 and sp3
bonded carbon atoms. The material is a novel form of carbon in which
graphite-like sheets fill space at very low density due to strong hyperbolic
curvature, as proposed for ?schwarzite?. The foam exhibits ferromagnetic-like
behaviour up to 90 K, with a narrow hysteresis curve and a high saturation
magnetization. Such magnetic properties are very unusual for a carbon
allotrope. Detailed analysis excludes impurities as the origin of the magnetic
signal. We postulate that localized unpaired spins occur because of topological
and bonding defects associated with the sheet curvature, and that these spins
are stabilized due to the steric protection offered by the convoluted sheets.Comment: 14 pages, including 2 tables and 7 figs. Submitted to Phys Rev B 10
September 200
- …