13 research outputs found
Boundary States in Graphene Heterojunctions
A new type of states in graphene-based planar heterojunctions has been
studied in the envelope wave function approximation. The condition for the
formation of these states is the intersection between the dispersion curves of
graphene and its gap modification. This type of states can also occur in smooth
graphene-based heterojunctions.Comment: 5 pages, 3 figure
Ab initio simulations of the kinetic properties of the hydrogen monomer on graphene
The understanding of the kinetic properties of hydrogen (isotopes) adatoms on
graphene is important in many fields. The kinetic properties of
hydrogen-isotope (H, D and T) monomers were simulated using a composite method
consisting of density functional theory, density functional perturbation theory
and harmonic transition state theory. The kinetic changes of the magnetic
property and the aromatic bond of the hydrogenated graphene during the
desorption and diffusion of the hydrogen monomer was discussed. The vibrational
zero-point energy corrections in the activation energies were found to be
significant, ranging from 0.072 to 0.205 eV. The results obtained from
quantum-mechanically modified harmonic transition state theory were compared
with the ones obtained from classical-limit harmonic transition state theory
over a wide temperature range. The phonon spectra of hydrogenated graphene were
used to closely explain the (reversed) isotope effects in the prefactor,
activation energy and jump frequency of the hydrogen monomer. The kinetic
properties of the hydrogen-isotope monomers were simulated under conditions of
annealing for 10 minutes and of heating at a constant rate (1.0 K/s). The
isotope effect was observed; that is, a hydrogen monomer of lower mass is
desorbed and diffuses more easily (with lower activation energies). The results
presented herein are very similar to other reported experimental observations.
This study of the kinetic properties of the hydrogen monomer and many other
involved implicit mechanisms provides a better understanding of the interaction
between hydrogen and graphene.Comment: Accepted by J. Phys. Chem.
Effect of external pressure on the magnetic properties of LnFeAsO (Ln = La, Ce, Pr, Sm)
We investigate the effect of external pressure on magnetic order in undoped
LnFeAsO (Ln = La, Ce, Pr, La) by using muon-spin relaxation measurements and
ab-initio calculations. Both magnetic transition temperature and Fe
magnetic moment decrease with external pressure. The effect is observed to be
lanthanide dependent with the strongest response for Ln = La and the weakest
for Ln = Sm. The trend is qualitatively in agreement with our DFT calculations.
The same calculations allow us to assign a value of 0.68(2) to the Fe
moment, obtained from an accurate determination of the muon sites. Our data
further show that the magnetic lanthanide order transitions do not follow the
simple trend of Fe, possibly as a consequence of the different -electron
overlap.Comment: 16 pages, 11 figure
A Brief History of Silicene
Research on silicene shows a fast and steady growth that has increased our tool-box of novel 2D materials with exceptional potential applications in materials science. Especially after the experimental synthesis of silicene on substrates in 2012 it has attracted substantial interest from both theoretical and experimental communities. Every day, new people from various disciplines join this rapidly growing field. The aim of this book is to serve as a fast entry to the field to these newcomers and as a long-living reference to the growing community. To achieve this goal, the book is designed to emphasize the most crucial developments from both theoretical and experimental point of view since the starting of the silicene field back in 1994 with the first theoretical paper proposing the structure of silicene. We provide the general concepts and ideas such that the book is accessible to everybody from graduate students to senior researchers and we refer the reader interested in the detail to the relevant literature. We now start with a brief history of silicene where we highlight, in the chronological order, the important works that shaped our understanding of silicene