400 research outputs found
Electronic properties of single-walled carbon nanotubes inside cyclic supermolecules
Possible ways for manipulating carbon nanotubes (CNTs) with cyclic supermolecules are studied using density functional theory. Electronic structure calculations with structure optimizations have been performed for the (4,4) and (8,0) single-walled carbon nanotubes (SWNTs) complexed with crown ethers as well as for the (4,0) SWNT with beta-cyclodextrin. A slight polarization of charge in both the nanotube and the supermolecule is observed upon rotaxane complexation, but the interaction is mainly repulsive, and the systems stay 2.8-3.5 A apart. The supermolecule does not affect the electronic band structure of the nanotube significantly within such a configuration. The situation differs noticeably for chemically cross-linked SWNTs and crown ethers, where a peak arises at the Fermi energy in the density of states. As a result, the band gap of semiconducting CNT(8,0) (0.5 eV) vanishes, and a new conduction channel opens for the metallic CNT(4,4)
Electronic shell and supershell structure in graphene flakes
We use a simple tight-binding (TB) model to study electronic properties of
free graphene flakes. Valence electrons of triangular graphene flakes show a
shell and supershell structure which follows an analytical expression derived
from the solution of the wave equation for triangular cavity. However, the
solution has different selection rules for triangles with armchair and zigzag
edges, and roughly 40000 atoms are needed to see clearly the first supershell
oscillation. In the case of spherical flakes, the edge states of the zigzag
regions dominate the shell structure which is thus sensitive to the flake
diameter and center. A potential well that is made with external gates cannot
have true bound states in graphene due to the zero energy band gap. However, it
can cause strong resonances in the conduction band.Comment: Presented in the ISSPIC-14 conference, Valladolid, September 200
Photoelectron spectra of aluminum cluster anions: Temperature effects and ab initio simulations
Photoelectron (PES) spectra from aluminum cluster anions (from 12 to 15
atoms) at various temperature regimes, were studied using ab-initio molecular
dynamics simulations and experimentally. The calculated PES spectra, obtained
via shifting of the simulated electronic densities of states by the
self-consistently determined values of the asymptotic exchange-correlation
potential, agree well with the measured ones, allowing reliable structural
assignments and theoretical estimation of the clusters' temperatures.Comment: RevTex, 3 gif figures. Scheduled for Oct 15, 1999, issue of Phys.
Rev. B as Rapid Communicatio
Close-Packing of Clusters: Application to Al_100
The lowest energy configurations of close-packed clusters up to N=110 atoms
with stacking faults are studied using the Monte Carlo method with Metropolis
algorithm. Two types of contact interactions, a pair-potential and a many-atom
interaction, are used. Enhanced stability is shown for N=12, 26, 38, 50, 59,
61, 68, 75, 79, 86, 100 and 102, of which only the sizes 38, 75, 79, 86, and
102 are pure FCC clusters, the others having stacking faults. A connection
between the model potential and density functional calculations is studied in
the case of Al_100. The density functional calculations are consistent with the
experimental fact that there exist epitaxially grown FCC clusters starting from
relatively small cluster sizes. Calculations also show that several other
close-packed motifs existwith comparable total energies.Comment: 9 pages, 7 figure
Thermal expansion in small metal clusters and its impact on the electric polarizability
The thermal expansion coefficients of clusters with and , and
are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics.
Thermal expansion of small metal clusters is considerably larger than that in
the bulk and size-dependent. We demonstrate that the average static electric
dipole polarizability of Na clusters depends linearly on the mean interatomic
distance and only to a minor extent on the detailed ionic configuration when
the overall shape of the electron density is enforced by electronic shell
effects. The polarizability is thus a sensitive indicator for thermal
expansion. We show that taking this effect into account brings theoretical and
experimental polarizabilities into quantitative agreement.Comment: 4 pages, 2 figures, one table. Accepted for publication in Physical
Review Letters. References 10 and 23 update
Edge-dependent selection rules in magic triangular graphene flakes
The electronic shell and supershell structure of triangular graphene quantum
dots has been studied using density functional and tight-binding methods. The
density functional calculations demonstrate that the electronic structure close
to the Fermi energy is correctly described with a simple tight-binding model
where only the p_z orbitals perpendicular to the graphene layer are included.
The results show that (i) both at the bottom and at the top of the p_z band a
supershell structure similar to that of free electrons confined in a triangular
cavity is seen, (ii) close to the Fermi level the shell structure is that of
free massless particles, (iii) triangles with armchair edges show an additional
sequence of levels ('ghost states') absent for triangles with zigzag edges
while the latter exhibit edge states, and (iv) the observed shell structure is
rather insensitive to the edge roughness
Electronic structure of triangular, hexagonal and round graphene flakes near the Fermi level
The electronic shell structure of triangular, hexagonal and round graphene
quantum dots (flakes) near the Fermi level has been studied using a
tight-binding method. The results show that close to the Fermi level the shell
structure of a triangular flake is that of free massless particles, and that
triangles with an armchair edge show an additional sequence of levels ("ghost
states"). These levels result from the graphene band structure and the plane
wave solution of the wave equation, and they are absent for triangles with an
zigzag edge. All zigzag triangles exhibit a prominent edge state at the Fermi
level, and few low-energy conduction electron states occur both in triangular
and hexagonal flakes due to symmetry reasons. Armchair triangles can be used as
building blocks for other types of flakes that support the ghost states. Edge
roughness has only a small effect on the level structure of the triangular
flakes, but the effect is considerably enhanced in the other types of flakes.
In round flakes, the states near the Fermi level depend strongly on the flake
radius, and they are always localized on the zigzag parts of the edge
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