108 research outputs found
Reversible Band Gap Engineering in Carbon Nanotubes by Radial Deformation
We present a systematic analysis of the effect of radial deformation on the
atomic and electronic structure of zigzag and armchair single wall carbon
nanotubes using the first principle plane wave method. The nanotubes were
deformed by applying a radial strain, which distorts the circular cross section
to an elliptical one. The atomic structure of the nanotubes under this strain
are fully optimized, and the electronic structure is calculated
self-consistently to determine the response of individual bands to the radial
deformation. The band gap of the insulating tube is closed and eventually an
insulator-metal transition sets in by the radial strain which is in the elastic
range. Using this property a multiple quantum well structure with tunable and
reversible electronic structure is formed on an individual nanotube and its
band-lineup is determined from first-principles. The elastic energy due to the
radial deformation and elastic constants are calculated and compared with
classical theories.Comment: To be appear in Phys. Rev. B, Apr 15, 200
Thermal Equation of State of Tantalum
We have investigated the thermal equation of state of tantalum from first
principles using the Linearized Augmented Plane Wave (LAPW) and pseudopotential
methods for pressures up to 300 GPa and temperatures up to 10000 K. The
equation of state at zero temperature was computed using LAPW. For finite
temperatures, mixed basis pseudopotential computations were performed for 54
atom supercells. The vibrational contributions were obtained by computing the
partition function using the particle in a cell model, and the the finite
temperature electronic free energy was obtained from the LAPW band structures.
We discuss the behavior of thermal equation of state parameters such as the
Gr\"uneisen parameter , , the thermal expansivity , the
Anderson-Gr\"uneisen parameter as functions of pressure and
temperature. The calculated Hugoniot shows excellent agreement with shock-wave
experiments. An electronic topological transition was found at approximately
200 GPa
Noncrystalline structures of ultrathin unsupported nanowires
Computer simulations suggest that ultrathin metal wires should develop exotic, non-crystalline stable atomic structures, once their diameter decreases below a critical size of the order of a few atomic spacings. The new structures, whose details depend upon the material and the wire thickness, may be dominated by icosahedral packings. Helical, spiral-structured wires with multi-atom pitches are also predicted. The phenomenon, analogous to the appearance of icosahedral and other non-crystalline shapes in small clusters, can be rationalized in terms of surface energy anisotropy and optimal packing
Structure and stability of finite gold nanowires
Finite gold nanowires containing less than 1000 atoms are studied using the
molecular dynamics simulation method and embedded atom potential. Nanowires
with the face-centered cubic structure and the (111) oriented cross-section are
prepared at T=0 K. After annealing and quenching the structure and vibrational
properties of nanowires are studied at room temperature. Several of these
nanowires form multi-walled structures of lasting stability. They consist of
concentrical cylindrical sheets and resemble multi-walled carbon nanotubes.
Vibrations are investigated by diagonalization of the dynamical matrix. It was
found that several percents of vibrational modes are unstable because of
uncompleted restructuring of initial fcc nanowires.Comment: 4 figures in gif forma
Pentagonal nanowires: a first-principles study of atomic and electronic structure
We performed an extensive first-principles study of nanowires in various
pentagonal structures by using pseudopotential plane wave method within the
density functional theory. Our results show that nanowires of different types
of elements, such as alkali, simple, transition and noble metals and inert gas
atoms, have a stable structure made from staggered pentagons with a linear
chain perpendicular to the planes of the pentagons and passing through their
centers. This structure exhibits bond angles close to those in the icosahedral
structure. However, silicon is found to be energetically more favorable in the
eclipsed pentagonal structure. These quasi one dimensional pentagonal nanowires
have higher cohesive energies than many other one dimensional structures and
hence may be realized experimentally. The effect of magnetic state are examined
by spin-polarized calculations. The origin of the stability are discussed by
examining optimized structural parameters, charge density and electronic band
structure, and by using analysis based on the empirical Lennard-Jones type
interaction. Electronic band structure of pentagonal wires of different
elements are discussed and their effects on quantum ballistic conductance are
mentioned. It is found that the pentagonal wire of silicon exhibits metallic
band structure.Comment: 4 figures, accepted for publication in Phys. Rev.
Surface-reconstructed Icosahedral Structures for Lead Clusters
We describe a new family of icosahedral structures for lead clusters. In
general, structures in this family contain a Mackay icosahedral core with a
reconstructed two-shell outer-layer. This family includes the anti-Mackay
icosahedra, which have have a Mackay icosahedral core but with most of the
surface atoms in hexagonal close-packed positions. Using a many-body glue
potential for lead, we identify two icosahedral structures in this family which
have the lowest energies of any known structure in the size range from 900 to
15000 lead atoms. We show that these structures are stabilized by a feature of
the many-body glue part of the interatomic potential.Comment: 9 pages, 8 figure
Premelting of Thin Wires
Recent work has raised considerable interest on the nature of thin metallic
wires. We have investigated the melting behavior of thin cylindrical Pb wires
with the axis along a (110) direction, using molecular dynamics and a
well-tested many-body potential. We find that---in analogy with cluster
melting---the melting temperature of a wire with radius is lower
than that of a bulk solid, , by . Surface melting
effects, with formation of a thin skin of highly diffusive atoms at the wire
surface, is observed. The diffusivity is lower where the wire surface has a
flat, local (111) orientation, and higher at (110) and (100) rounded areas. The
possible relevance to recent results on non-rupturing thin necks between an STM
tip and a warm surface is addressed.Comment: 10 pages, 4 postscript figures are appended, RevTeX, SISSA Ref.
131/94/CM/S
Crossover from Electronic to Atomic Shell Structure in Alkali Metal Nanowires
After making a cold weld by pressing two clean metal surfaces together, upon
gradually separating the two pieces a metallic nanowire is formed, which
progressively thins down to a single atom before contact is lost. In previous
experiments [1,2] we have observed that the stability of such nanowires is
influenced by electronic shell filling effects, in analogy to shell effects in
metal clusters [3]. For sodium and potassium at larger diameters there is a
crossover to crystalline wires with shell-closings corresponding to the
completion of additional atomic layers. This observation completes the analogy
between shell effects observed for clusters and nanowires.Comment: 4 page
Absence of lattice strain anomalies at the electronic topological transition in zinc at high pressure
High pressure structural distortions of the hexagonal close packed (hcp)
element zinc have been a subject of controversy. Earlier experimental results
and theory showed a large anomaly in lattice strain with compression in zinc at
about 10 GPa which was explained theoretically by a change in Fermi surface
topology. Later hydrostatic experiments showed no such anomaly, resulting in a
discrepancy between theory and experiment. We have computed the compression and
lattice strain of hcp zinc over a wide range of compressions using the
linearized augmented plane wave (LAPW) method paying special attention to
k-point convergence. We find that the behavior of the lattice strain is
strongly dependent on k-point sampling, and with large k-point sets the
previously computed anomaly in lattice parameters under compression disappears,
in agreement with recent experiments.Comment: 9 pages, 6 figures, Phys. Rev. B (in press
Magnetic phenomena in 5d transition metal nanowires
We have carried out fully relativistic full-potential, spin-polarized,
all-electron density-functional calculations for straight, monatomic nanowires
of the 5d transition and noble metals Os, Ir, Pt and Au. We find that, of these
metal nanowires, Os and Pt have mean-field magnetic moments for values of the
bond length at equilibrium. In the case of Au and Ir, the wires need to be
slightly stretched in order to spin polarize. An analysis of the band
structures of the wires indicate that the superparamagnetic state that our
calculations suggest will affect the conductance through the wires -- though
not by a large amount -- at least in the absence of magnetic domain walls. It
should thus lead to a characteristic temperature- and field dependent
conductance, and may also cause a significant spin polarization of the
transmitted current.Comment: 7 pages, 5 figure
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