3,549 research outputs found
Gold in graphene: in-plane adsorption and diffusion
We study the bonding and diffusion of Au in graphene vacancies using
density-functional theory. Energetics show that Au adsorbs preferably to double
vacancies, steadily in-plane with graphene. All diffusion barriers for the
complex of Au in double vacancy are above 4 eV, whereas the barriers for larger
vacancies are below 2 eV. Our results support the main results of a recent
experiment [Gan et al., Small 4, 587 (2008)], but suggest that the observed
diffusion mechanism is not thermally activated, but radiation-enhanced.Comment: 3 pages, 3 figure
Magnetic phases of one-dimensional lattices with 2 to 4 fermions per site
We study the spectral and magnetic properties of one-dimensional lattices
filled with 2 to 4 fermions (with spin 1/2) per lattice site. We use a
generalized Hubbard model that takes account all interactions on a lattice
site, and solve the many-particle problem by exact diagonalization. We find an
intriguing magnetic phase diagram which includes ferromagnetism, spin-one
Heisenberg antiferromagnetism, and orbital antiferromagnetism.Comment: 8 pages, 6 figure
Density Functional Theory of Multicomponent Quantum Dots
Quantum dots with conduction electrons or holes originating from several
bands are considered. We assume the particles are confined in a harmonic
potential and assume the electrons (or holes) belonging to different bands to
be different types of fermions with isotropic effective masses. The density
functional method with the local density approximation is used. The increased
number of internal (Kohn-Sham) states leads to a generalisation of Hund's first
rule at high densities. At low densitites the formation of Wigner molecules is
favored by the increased internal freedom.Comment: 11 pages, 5 figure
Comparison of Raman spectra and vibrational density of states between graphene nanoribbons with different edges
Vibrational properties of graphene nanoribbons are examined with density
functional based tight-binding method and non-resonant bond polarization
theory. We show that the recently discovered reconstructed zigzag edge can be
identified from the emergence of high-energy vibrational mode due to strong
triple bonds at the edges. This mode is visible also in the Raman spectrum.
Total vibrational density of states of the reconstructed zigzag edge is
observed to resemble the vibrational density of states of armchair, rather than
zigzag, graphene nanoribbon. Edge-related vibrational states increase in energy
which corroborates increased ridigity of the reconstructed zigzag edge.Comment: 4 pages, 4 figure
The Upper Atmosphere of HD17156b
HD17156b is a newly-found transiting extrasolar giant planet (EGP) that
orbits its G-type host star in a highly eccentric orbit (e~0.67) with an
orbital semi-major axis of 0.16 AU. Its period, 21.2 Earth days, is the longest
among the known transiting planets. The atmosphere of the planet undergoes a
27-fold variation in stellar irradiation during each orbit, making it an
interesting subject for atmospheric modelling. We have used a three-dimensional
model of the upper atmosphere and ionosphere for extrasolar gas giants in order
to simulate the progress of HD17156b along its eccentric orbit. Here we present
the results of these simulations and discuss the stability, circulation, and
composition in its upper atmosphere. Contrary to the well-known transiting
planet HD209458b, we find that the atmosphere of HD17156b is unlikely to escape
hydrodynamically at any point along the orbit, even if the upper atmosphere is
almost entirely composed of atomic hydrogen and H+, and infrared cooling by H3+
ions is negligible. The nature of the upper atmosphere is sensitive to to the
composition of the thermosphere, and in particular to the mixing ratio of H2,
as the availability of H2 regulates radiative cooling. In light of different
simulations we make specific predictions about the thermosphere-ionosphere
system of HD17156b that can potentially be verified by observations.Comment: 31 pages, 42 eps figure
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