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