75 research outputs found
Ground state study of simple atoms within a nano-scale box
Ground state energies for confined hydrogen (H) and helium (He) atoms, inside
a penetrable/impenetrable compartment have been calculated using Diffusion
Monte Carlo (DMC) method. Specifically, we have investigated spherical and
ellipsoidal encompassing compartments of a few nanometer size. The potential is
held fixed at a constant value on the surface of the compartment and beyond.
The dependence of ground state energy on the geometrical characteristics of the
compartment as well as the potential value on its surface has been thoroughly
explored. In addition, we have investigated the cases where the nucleus
location is off the geometrical centre of the compartment.Comment: 9 pages, 5 eps figures, Revte
The effect of sublattice symmetry breaking on the electronic properties of a doped graphene
Motivated by a number of recent experimental studies, we have carried out the
microscopic calculation of the quasiparticle self-energy and spectral function
in a doped graphene when a symmetry breaking of the sublattices is occurred.
Our systematic study is based on the many-body GW approach that is
established on the random phase approximation and on graphene's massive Dirac
equation continuum model. We report extensive calculations of both the real and
imaginary parts of the quasiparticle self-energy in the presence of a gap
opening. We also present results for spectral function, renormalized Fermi
velocity and band gap renormalization of massive Dirac Fermions over a broad
range of electron densities. We further show that the mass generating in
graphene washes out the plasmaron peak in spectral weight.Comment: 22 Pages, 10 Figure
Ground state properties of a confined simple atom by C fullerene
We numerically study the ground state properties of endohedrally confined
hydrogen (H) or helium (He) atom by a molecule of C. Our study is based
on Diffusion Monte Carlo method. We calculate the effects of centered and small
off-centered H- or He-atom on the ground state properties of the systems and
describe the variation of ground state energies due to the C parameters
and the confined atomic nuclei positions. Finally, we calculate the electron
distributions in plane in a wide range of C parameters.Comment: 23 pages, 9 figures. To appear in J.Phys. B: Atom. Mol. Op
Boron Nitride Monolayer: A Strain-Tunable Nanosensor
The influence of triaxial in-plane strain on the electronic properties of a
hexagonal boron-nitride sheet is investigated using density functional theory.
Different from graphene, the triaxial strain localizes the molecular orbitals
of the boron-nitride flake in its center depending on the direction of the
applied strain. The proposed technique for localizing the molecular orbitals
that are close to the Fermi level in the center of boron nitride flakes can be
used to actualize engineered nanosensors, for instance, to selectively detect
gas molecules. We show that the central part of the strained flake adsorbs
polar molecules more strongly as compared with an unstrained sheet.Comment: 20 pages, 9 figure
Diffuse versus square-well confining potentials in modelling @C atoms
Attention: this version- of the manuscript differs from its previously
uploaded version- (arXiv:1112.6158v1) and subsequently published in 2012 J.
Phys. B \textbf{45} 105102 only by a removed typo in Eq.(2) of version-;
there was the erroneous factor "2" in both terms in the right-hand-side of the
Eq.(2) of version-. Now that the typo is removed, Eq.(2) is correct.
A perceived advantage for the replacement of a discontinuous square-well
pseudo-potential, which is often used by various researchers as an
approximation to the actual C cage potential in calculations of
endohedral atoms @C, by a more realistic diffuse potential is
explored. The photoionization of endohedral H@C and Xe@C is
chosen as the case study. The diffuse potential is modelled by a combination of
two Woods-Saxon potentials. It is demonstrated that photoionization spectra of
@C atoms are largely insensitive to the degree of diffuseness
of the potential borders, in a reasonably broad range of 's.
Alternatively, these spectra are found to be insensitive to discontinuity of
the square-well potential either. Both potentials result in practically
identical calculated spectra. New numerical values for the set of square-well
parameters, which lead to a better agreement between experimental and
theoretical data for @C spectra, are recommended for future studies.Comment: 11 pages, 4 figure
Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils
The melting of fluorographene is very unusual and depends strongly on the
degree of fluorination. For temperatures below 1000 K, fully fluorinated
graphene (FFG) is thermo-mechanically more stable than graphene but at
T2800 K FFG transits to random coils which is almost twice lower
than the melting temperature of graphene, i.e. 5300 K. For fluorinated graphene
(PFG) up to 30 % ripples causes detachment of individual F-atoms around 2000 K
while for 40-60 % fluorination, large defects are formed beyond 1500 K and
beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The
results agree with recent experiments on the dependence of the reversibility of
the fluorination process on the percentage of fluorination.Comment: 16 pages, 6 figure
Asymmetric simple exclusion process describing conflicting traffic flows
We use the asymmetric simple exclusion process for describing vehicular
traffic flow at the intersection of two streets. No traffic lights control the
traffic flow. The approaching cars to the intersection point yield to each
other to avoid collision. This yielding dynamics is model by implementing
exclusion process to the intersection point of the two streets. Closed boundary
condition is applied to the streets. We utilize both mean-field approach and
extensive simulations to find the model characteristics. In particular, we
obtain the fundamental diagrams and show that the effect of interaction between
chains can be regarded as a dynamic impurity at the intersection point.Comment: 7 pages, 10 eps figures, Revte
Melting of Partially Fluorinated Graphene: From Detachment of Fluorine Atoms to Large Defects and Random Coils
The melting of fluorographene is very unusual and depends strongly on the degree of fluorination. For temperatures below 1000 K, fully fluorinated graphene (FFG) is thermo-mechanically more stable than graphene but at T m â 2800 K FFG transits to random coils which is almost twice lower than the melting temperature of graphene, i.e. 5300 K. For fluorinated graphene (PFG) up to 30% ripples causes detachment of individual F-atoms around 2000 K while for 40-60% fluorination, large defects are formed beyond 1500 K and beyond 60% of fluorination F-atoms remain bonded to graphene until melting. The results agree with recent experiments on the dependence of the reversibility of the fluorination process on the percentage of fluorination.Fil: Singh, Sandeep Kumar. Universiteit Antwerpen. Department of Physics; BĂ©lgicaFil: Costamagna, Sebastian. Consejo Nacional de Investigaciones CientĂficas y TĂ©cnicas. Centro CientĂfico TecnolĂłgico Rosario. Instituto de FĂsica de Rosario (i); Argentina. Universidad Nacional de Rosario. Facultad de Ciencias Exactas, IngenierĂa y Agrimensura; ArgentinaFil: Neek Amal, M.. Universiteit Antwerpen. Department of Physics; BĂ©lgicaFil: Peeters, F. M.. Universiteit Antwerpen. Department of Physics; BĂ©lgic
Strain-engineered graphene grown on hexagonal boron nitride by molecular beam epitaxy
Graphene grown by high temperature molecular beam epitaxy on hexagonal boron nitride (hBN) forms continuous domains with dimensions of order 20 ÎŒm, and exhibits moirĂ© patterns with large periodicities, up to ~30 nm, indicating that the layers are highly strained. Topological defects in the moirĂ© patterns are observed and attributed to the relaxation of graphene islands which nucleate at different sites and subsequently coalesce. In addition, cracks are formed leading to strain relaxation, highly anisotropic strain fields, and abrupt boundaries between regions with different moirĂ© periods. These cracks can also be formed by modification of the layers with a local probe resulting in the contraction and physical displacement of graphene layers. The Raman spectra of regions with a large moirĂ© period reveal split and shifted G and 2D peaks confirming the presence of strain. Our work demonstrates a new approach to the growth of epitaxial graphene and a means of generating and modifying strain in graphene
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