502 research outputs found
Oxygen clamps in gold nanowires
We investigate how the insertion of an oxygen atom in an atomically thin gold
nanowire can affect its rupture. We find, using ab initio total energy density
functional theory calculations, that O atoms when inserted in gold nanowires
form not only stable but also very strong bonds, in such a way that they can
extract atoms from a stable tip, serving in this way as a clamp that could be
used to pull a string of gold atoms.Comment: 4 pages; 4 figure
Mimicking Nanoribbon Behavior Using a Graphene Layer on SiC
We propose a natural way to create quantum-confined regions in graphene in a
system that allows large-scale device integration. We show, using
first-principles calculations, that a single graphene layer on a trenched
region of mimics i)the energy bands around the Fermi level
and ii) the magnetic properties of free-standing graphene nanoribbons.
Depending on the trench direction, either zigzag or armchair nanoribbons are
mimicked. This behavior occurs because a single graphene layer over a
surface loses the graphene-like properties, which are restored solely over the
trenches, providing in this way a confined strip region.Comment: 4 pages, 4 figure
Disorder and the effective Mn-Mn exchange interaction in GaMnAs diluted magnetic semiconductors
We perform a theoretical study, using {\it ab initio} total energy
density-functional calculations, of the effects of disorder on the
exchange interactions for diluted semiconductors. For a 128
atoms supercell, we consider a variety of configurations with 2, 3 and 4 Mn
atoms, which correspond to concentrations of 3.1%, 4.7%, and 6.3%,
respectively. In this way, the disorder is intrinsically considered in the
calculations. Using a Heisenberg Hamiltonian to map the magnetic excitations,
and {\it ab initio} total energy calculations, we obtain the effective \JMn,
from first () all the way up to sixth () neighbors. Calculated
results show a clear dependence in the magnitudes of the \JMn with the Mn
concentration . Also, configurational disorder and/or clustering effects
lead to large dispersions in the Mn-Mn exchange interactions, in the case of
fixed Mn concentration. Moreover, theoretical results for the ground-state
total energies for several configurations indicate the importance of a proper
consideration of disorder in treating temperature and annealing effects
Formation of Atomic Carbon Chains from Graphene Nanoribbons
The formation of one-dimensional carbon chains from graphene nanoribbons is
investigated using it ab initio molecular dynamics. We show under what
conditions it is possible to obtain a linear atomic chain via pulling of the
graphene nanoribbons. The presence of dimers composed of two-coordinated carbon
atoms at the edge of the ribbons is necessary for the formation of the linear
chains, otherwise there is simply the full rupture of the structure. The
presence of Stone-Wales defects close to these dimers may lead to the formation
of longer chains. The local atomic configuration of the suspended atoms
indicates the formation of single and triple bonds, which is a characteristic
of polyynes.Comment: 4 pages, 5 figure
Bilayer graphene dual-gate nanodevice: An ab initio simulation
We study the electronic transport properties of a dual-gated bilayer graphene
nanodevice via first principles calculations. We investigate the electric
current as a function of gate length and temperature. Under the action of an
external electrical field we show that even for gate lengths up 100 Ang., a non
zero current is exhibited. The results can be explained by the presence of a
tunneling regime due the remanescent states in the gap. We also discuss the
conditions to reach the charge neutrality point in a system free of defects and
extrinsic carrier doping
Schwinger multichannel method: A study of a Feshbach resonance in e-H_2 collisions
We present results of the application of the Schwinger multichannel method to study the role of Feshbach resonances on the elastic and electronic excitation cross sections in e-H_2 collisions. Using a ^2Σ_g^+2 resonance associated with the a ^3Σ^+_g and E^1Σ^+_g states of H_2 as an example, we quantitatively illustrate the dramatic influence of open channels on the decay of such Feshbach resonances in electron-molecule collisions
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