176 research outputs found
Landscapes of loss and destruction: : Sámi elders’ childhood memories of the second world war
The so-called Lapland War between Finland and Germany at the end of the Second World War led to a mass-scale destruction of Lapland. Both local Finnish residents and the indigenous Sámi groups lost their homes, and their livelihoods suffered in many ways. The narratives of these deeply traumatic experiences have long been neglected and suppressed in Finland and have been studied only recently by academics and acknowledged in public. In this text, we analyze the interviews with four elders of one Sámi village, Vuotso. We explore their memories, from a child’s perspective, scrutinizing the narration as a multilayered affective process that involves sensual and embodied dimensions of memory. © 2019 Museum Tusculanum Press. All rights reserved.Peer reviewe
Structure and stability of graphene nanoribbons in oxygen, carbon dioxide, water, and ammonia
We determine, by means of density functional theory, the stability and the
structure of graphene nanoribbon (GNR) edges in presence of molecules such as
oxygen, water, ammonia, and carbon dioxide. As in the case of
hydrogen-terminated nanoribbons, we find that the most stable armchair and
zigzag configurations are characterized by a non-metallic/non-magnetic nature,
and are compatible with Clar's sextet rules, well known in organic chemistry.
In particular, we predict that, at thermodynamic equilibrium, neutral GNRs in
oxygen-rich atmosphere should preferentially be along the armchair direction,
while water-saturated GNRs should present zigzag edges. Our results promise to
be particularly useful to GNRs synthesis, since the most recent and advanced
experimental routes are most effective in water and/or ammonia-containing
solutions.Comment: accepted for publication in PR
Structure, Stability, Edge States and Aromaticity of Graphene Ribbons
We determine the stability, the geometry, the electronic and magnetic
structure of hydrogen-terminated graphene-nanoribbons edges as a function of
the hydrogen content of the environment by means of density functional theory.
Antiferromagnetic zigzag ribbons are stable only at extremely-low ultra-vacuum
pressures. Under more standard conditions, the most stable structures are the
mono- and di-hydrogenated armchair edges and a zigzag edge reconstruction with
one di- and two mono-hydrogenated sites. At high hydrogen-concentration
``bulk'' graphene is not stable and spontaneously breaks to form ribbons, in
analogy to the spontaneous breaking of graphene into small-width nanoribbons
observed experimentally in solution. The stability and the existence of exotic
edge electronic-states and/or magnetism is rationalized in terms of simple
concepts from organic chemistry (Clar's rule)Comment: 4 pages, 3 figures, accepted for publication by Physical Review
Letter
Vacancies in CuInSe(2): new insights from hybrid-functional calculations
We calculate the energetics of vacancies in CuInSe(2) using a hybrid functional (HSE06, HSE standing for Heyd, Scuseria and Ernzerhof), which gives a better description of the band gap compared to (semi)local exchange-correlation functionals. We show that, contrary to present beliefs, copper and indium vacancies induce no defect levels within the band gap and therefore cannot account for any experimentally observed levels. The selenium vacancy is responsible for only one level, namely, a deep acceptor level is an element of(0/2-). We find strong preference for V(Cu) and V(Se) over V(In) under practically all chemical conditions
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Influence of elastase on alanine-rich peptide hydrogels
The self-assembly of the alanine-rich amphiphilic peptides Lys(Ala)6Lys (KA6K) and Lys(Ala)6Glu (KA6E)with homotelechelic or heterotelechelic charged termini respectively has been investigated in aqueous solution. These peptides contain hexa-alanine sequences designed to serve as substrates for the enzyme elastase. Electrostatic repulsion of the lysine termini in KA6K prevents self-assembly, whereas in contrast KA6E is observed, through electron microscopy, to form tape-like fibrils, which based on X-ray scattering contain layers of thickness equal to the molecular length. The alanine residues enable efficient packing of the side-chains in a beta-sheet structure, as revealed by circular dichroism, FTIR and X-ray diffraction
experiments. In buffer, KA6E is able to form hydrogels at sufficiently high concentration. These were used as substrates for elastase, and enzyme-induced de-gelation was observed due to the disruption of the beta-sheet fibrillar network. We propose that hydrogels of the simple designed amphiphilic peptide KA6E may serve as model substrates for elastase and this could ultimately lead to applications in biomedicine and regenerative medicine
X-ray Linear Dichroism in cubic compounds: the case of Cr3+ in MgAl2O4
The angular dependence (x-ray linear dichroism) of the Cr K pre-edge in
MgAl2O4:Cr3+ spinel is measured by means of x-ray absorption near edge
structure spectroscopy (XANES) and compared to calculations based on density
functional theory (DFT) and ligand field multiplet theory (LFM). We also
present an efficient method, based on symmetry considerations, to compute the
dichroism of the cubic crystal starting from the dichroism of a single
substitutional site. DFT shows that the electric dipole transitions do not
contribute to the features visible in the pre-edge and provides a clear vision
of the assignment of the 1s-->3d transitions. However, DFT is unable to
reproduce quantitatively the angular dependence of the pre-edge, which is, on
the other side, well reproduced by LFM calculations. The most relevant factors
determining the dichroism of Cr K pre-edge are identified as the site
distortion and 3d-3d electronic repulsion. From this combined DFT, LFM approach
is concluded that when the pre-edge features are more intense than 4 % of the
edge jump, pure quadrupole transitions cannot explain alone the origin of the
pre-edge. Finally, the shape of the dichroic signal is more sensitive than the
isotropic spectrum to the trigonal distortion of the substitutional site. This
suggests the possibility to obtain quantitative information on site distortion
from the x-ray linear dichroism by performing angular dependent measurements on
single crystals
Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations
We present a simple and efficient technique in ab initio electronic-structure
calculation utilizing real-space double-grid with a high density of grid points
in the vicinity of nuclei. This technique promises to greatly reduce the
overhead for performing the integrals that involves non-local parts of
pseudopotentials, with keeping a high degree of accuracy. Our procedure gives
rise to no Pulay forces, unlike other real-space methods using adaptive
coordinates. Moreover, we demonstrate the potential power of the method by
calculating several properties of atoms and molecules.Comment: 4 pages, 5 figure
First-principles simulation of intrinsic collision cascades in KCl and NaCl to test interatomic potentials at energies between 5 and 350 eV
Theoretical interatomic potentials for KCl and NaCl are tested at energies 5–350 eV against experimental data from intrinsic collision cascades. The collisional scattering of Cl with Cl, K, and Na atoms was observed from Doppler-shifted γ rays depopulating an excited state in recoiling Cl36 produced through the thermal neutron capture Cl35(n,γ)36Cl. The collisional scattering was simulated with molecular dynamics. Interatomic potentials from the present Iab initioP atomic cluster calculations are proposed for the Cl-Cl, Cl-K, and Cl-Na interactions in KCl and NaCl.Peer reviewe
Basis Functions for Linear-Scaling First-Principles Calculations
In the framework of a recently reported linear-scaling method for
density-functional-pseudopotential calculations, we investigate the use of
localized basis functions for such work. We propose a basis set in which each
local orbital is represented in terms of an array of `blip functions'' on the
points of a grid. We analyze the relation between blip-function basis sets and
the plane-wave basis used in standard pseudopotential methods, derive criteria
for the approximate equivalence of the two, and describe practical tests of
these criteria. Techniques are presented for using blip-function basis sets in
linear-scaling calculations, and numerical tests of these techniques are
reported for Si crystal using both local and non-local pseudopotentials. We
find rapid convergence of the total energy to the values given by standard
plane-wave calculations as the radius of the linear-scaling localized orbitals
is increased.Comment: revtex file, with two encapsulated postscript figures, uses epsf.sty,
submitted to Phys. Rev.
A novel multigrid method for electronic structure calculations
A general real-space multigrid algorithm for the self-consistent solution of
the Kohn-Sham equations appearing in the state-of-the-art electronic-structure
calculations is described. The most important part of the method is the
multigrid solver for the Schroedinger equation. Our choice is the Rayleigh
quotient multigrid method (RQMG), which applies directly to the minimization of
the Rayleigh quotient on the finest level. Very coarse correction grids can be
used, because there is no need to be able to represent the states on the coarse
levels. The RQMG method is generalized for the simultaneous solution of all the
states of the system using a penalty functional to keep the states orthogonal.
The performance of the scheme is demonstrated by applying it in a few molecular
and solid-state systems described by non-local norm-conserving
pseudopotentials.Comment: 9 pages, 3 figure
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