65 research outputs found
Sodium atoms and clusters on graphite: a density functional study
Sodium atoms and clusters (N<5) on graphite (0001) are studied using density
functional theory, pseudopotentials and periodic boundary conditions. A single
Na atom is observed to bind at a hollow site 2.45 A above the surface with an
adsorption energy of 0.51 eV. The small diffusion barrier of 0.06 eV indicates
a flat potential energy surface. Increased Na coverage results in a weak
adsorbate-substrate interaction, which is evident in the larger separation from
the surface in the cases of Na_3, Na_4, Na_5, and the (2x2) Na overlayer. The
binding is weak for Na_2, which has a full valence electron shell. The presence
of substrate modifies the structures of Na_3, Na_4, and Na_5 significantly, and
both Na_4 and Na_5 are distorted from planarity. The calculated formation
energies suggest that clustering of atoms is energetically favorable, and that
the open shell clusters (e.g. Na_3 and Na_5) can be more abundant on graphite
than in the gas phase. Analysis of the lateral charge density distributions of
Na and Na_3 shows a charge transfer of about 0.5 electrons in both cases.Comment: 20 pages, 6 figure
H2 in the interstitial channels of nanotube bundles
The equation of state of H2 adsorbed in the interstitial channels of a carbon
nanotube bundle has been calculated using the diffusion Monte Carlo method. The
possibility of a lattice dilation, induced by H2 adsorption, has been analyzed
by modeling the cohesion energy of the bundle. The influence of factors like
the interatomic potentials, the nanotube radius and the geometry of the channel
on the bundle swelling is systematically analyzed. The most critical input is
proved to be the C-H2 potential. Using the same model than in planar graphite,
which is expected to be also accurate in nanotubes, the dilation is observed to
be smaller than in previous estimations or even inexistent. H2 is highly
unidimensional near the equilibrium density, the radial degree of freedom
appearing progressively at higher densities.Comment: Accepted for publication in PR
Backward diode composed of a metallic and semiconducting nanotube
The conditions necessary for a nanotube junction connecting a metallic and
semiconducting nanotube to rectify the current are theoretically investigated.
A tight binding model is used for the analysis, which includes the Hartree-Fock
approximation and the Green's function method.
It is found that the junction has a behavior similar to the backward diode if
the gate electrode is located nearby and the Fermi level of the semiconducting
tube is near the gap.
Such a junction would be advantageous since the required length for the
rectification could be reduced.Comment: 4 pages, RevTeX, uses epsf.st
Diffusion of gold nanoclusters on graphite
We present a detailed molecular-dynamics study of the diffusion and
coalescence of large (249-atom) gold clusters on graphite surfaces. The
diffusivity of monoclusters is found to be comparable to that for single
adatoms. Likewise, and even more important, cluster dimers are also found to
diffuse at a rate which is comparable to that for adatoms and monoclusters. As
a consequence, large islands formed by cluster aggregation are also expected to
be mobile. Using kinetic Monte Carlo simulations, and assuming a proper scaling
law for the dependence on size of the diffusivity of large clusters, we find
that islands consisting of as many as 100 monoclusters should exhibit
significant mobility. This result has profound implications for the morphology
of cluster-assembled materials
Aharonov-Bohm spectral features and coherence lengths in carbon nanotubes
The electronic properties of carbon nanotubes are investigated in the
presence of disorder and a magnetic field parallel or perpendicular to the
nanotube axis. In the parallel field geometry, the -periodic
metal-insulator transition (MIT) induced in metallic or semiconducting
nanotubes is shown to be related to a chirality-dependent shifting of the
energy of the van Hove singularities (VHSs). The effect of disorder on this
magnetic field-related mechanism is considered with a discussion of mean free
paths, localization lengths and magnetic dephasing rate in the context of
recent experiments.Comment: 22 pages, 6 Postscript figures. submitted to Phys. Rev.
Multiwavelength Studies of Young OB Associations
We discuss how contemporary multiwavelength observations of young
OB-dominated clusters address long-standing astrophysical questions: Do
clusters form rapidly or slowly with an age spread? When do clusters expand and
disperse to constitute the field star population? Do rich clusters form by
amalgamation of smaller subclusters? What is the pattern and duration of
cluster formation in massive star forming regions (MSFRs)? Past observational
difficulties in obtaining good stellar censuses of MSFRs have been alleviated
in recent studies that combine X-ray and infrared surveys to obtain rich,
though still incomplete, censuses of young stars in MSFRs. We describe here one
of these efforts, the MYStIX project, that produced a catalog of 31,784
probable members of 20 MSFRs. We find that age spread within clusters are real
in the sense that the stars in the core formed after the cluster halo. Cluster
expansion is seen in the ensemble of (sub)clusters, and older dispersing
populations are found across MSFRs. Direct evidence for subcluster merging is
still unconvincing. Long-lived, asynchronous star formation is pervasive across
MSFRs.Comment: 22 pages, 9 figures. To appear in "The Origin of Stellar Clusters",
edited by Steven Stahler, Springer, 2017, in pres
Density functional method for nonequilibrium electron transport
We describe an ab initio method for calculating the electronic structure,
electronic transport, and forces acting on the atoms, for atomic scale systems
connected to semi-infinite electrodes and with an applied voltage bias. Our
method is based on the density functional theory (DFT) as implemented in the
well tested Siesta approach (which uses non-local norm-conserving
pseudopotentials to describe the effect of the core electrons, and linear
combination of finite-range numerical atomic orbitals to describe the valence
states). We fully deal with the atomistic structure of the whole system,
treating both the contact and the electrodes on the same footing. The effect of
the finite bias (including selfconsistency and the solution of the
electrostatic problem) is taken into account using nonequilibrium Green's
functions. We relate the nonequilibrium Green's function expressions to the
more transparent scheme involving the scattering states. As an illustration,
the method is applied to three systems where we are able to compare our results
to earlier ab initio DFT calculations or experiments, and we point out
differences between this method and existing schemes. The systems considered
are: (1) single atom carbon wires connected to aluminum electrodes with
extended or finite cross section, (2) single atom gold wires, and finally (3)
large carbon nanotube systems with point defects.Comment: 18 pages, 23 figure
Electronic transport in extended systems: Application to carbon nanotubes
Article on electronic transport in extended systems and the application to carbon nanotubes
Green function techniques in the treatment of quantum transport at the molecular scale
The theoretical investigation of charge (and spin) transport at nanometer
length scales requires the use of advanced and powerful techniques able to deal
with the dynamical properties of the relevant physical systems, to explicitly
include out-of-equilibrium situations typical for electrical/heat transport as
well as to take into account interaction effects in a systematic way.
Equilibrium Green function techniques and their extension to non-equilibrium
situations via the Keldysh formalism build one of the pillars of current
state-of-the-art approaches to quantum transport which have been implemented in
both model Hamiltonian formulations and first-principle methodologies. We offer
a tutorial overview of the applications of Green functions to deal with some
fundamental aspects of charge transport at the nanoscale, mainly focusing on
applications to model Hamiltonian formulations.Comment: Tutorial review, LaTeX, 129 pages, 41 figures, 300 references,
submitted to Springer series "Lecture Notes in Physics
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