1,137 research outputs found
Magnetism of Covalently Functionalized Carbon Nanotubes
We investigate the electronic structure of carbon nanotubes functionalized by
adsorbates anchored with single C-C covalent bonds. We find that, despite the
particular adsorbate, a spin moment with a universal value of 1.0 per
molecule is induced at low coverage. Therefore, we propose a mechanism of
bonding-induced magnetism at the carbon surface. The adsorption of a single
molecule creates a dispersionless defect state at the Fermi energy, which is
mainly localized in the carbon wall and presents a small contribution from the
adsorbate. This universal spin moment is fairly independent of the coverage as
long as all the molecules occupy the same graphenic sublattice. The magnetic
coupling between adsorbates is also studied and reveals a key dependence on the
graphenic sublattice adsorption site.Comment: final version, improved discussion about calculations and defect
concentratio
Magnetism of Substitutional Co Impurities in Graphene: Realization of Single -Vacancies
We report {\it ab initio} calculations of the structural, electronic and
magnetic properties of a graphene monolayer substitutionally doped with Co
(Co) atoms. We focus in Co because among traditional ferromagnetic
elements (Fe, Co and Ni), only Co atoms induce spin-polarization in
graphene. Our results show the complex magnetism of Co substitutional impurites
in graphene, which is mapped into simple models such as the -vacancy and
Heisenberg model. The links established in our work can be used to bring into
contact the engineering of nanostructures with the results of -models in
defective graphene. In principle, the structures considered here can be
fabricated using electron irradiation or Ar ion bombardment to create
defects and depositing Co at the same time
First-Principles Study of Substitutional Metal Impurities in Graphene: Structural, Electronic and Magnetic Properties
We present a theoretical study using density functional calculations of the
structural, electronic and magnetic properties of 3d transition metal, noble
metal and Zn atoms interacting with carbon monovacancies in graphene. We pay
special attention to the electronic and magnetic properties of these
substitutional impurities and found that they can be fully understood using a
simple model based on the hybridization between the states of the metal atom,
particularly the d shell, and the defect levels associated with an
unreconstructed D3h carbon vacancy. We identify three different regimes
associated with the occupation of different carbon-metal hybridized electronic
levels:
(i) bonding states are completely filled for Sc and Ti, and these impurities
are non-magnetic;
(ii) the non-bonding d shell is partially occupied for V, Cr and Mn and,
correspondingly, these impurties present large and localized spin moments;
(iii) antibonding states with increasing carbon character are progressively
filled for Co, Ni, the noble metals and Zn. The spin moments of these
impurities oscillate between 0 and 1 Bohr magnetons and are increasingly
delocalized.
The substitutional Zn suffers a Jahn-Teller-like distortion from the C3v
symmetry and, as a consequence, has a zero spin moment. Fe occupies a distinct
position at the border between regimes (ii) and (iii) and shows a more complex
behavior: while is non-magnetic at the level of GGA calculations, its spin
moment can be switched on using GGA+U calculations with moderate values of the
U parameter.Comment: 13 figures, 4 tables. Submitted to Phys. Rev. B on September 26th,
200
First-principles study of the atomic and electronic structure of the Si(111)-(5x2-Au surface reconstruction
We present a systematic study of the atomic and electronic structure of the
Si(111)-(5x2)-Au reconstruction using first-principles electronic structure
calculations based on the density functional theory. We analyze the structural
models proposed by Marks and Plass [Phys. Rev. Lett.75, 2172 (1995)], those
proposed recently by Erwin [Phys. Rev. Lett.91, 206101 (2003)], and a
completely new structure that was found during our structural optimizations. We
study in detail the energetics and the structural and electronic properties of
the different models. For the two most stable models, we also calculate the
change in the surface energy as a function of the content of silicon adatoms
for a realistic range of concentrations. Our new model is the energetically
most favorable in the range of low adatom concentrations, while Erwin's "5x2"
model becomes favorable for larger adatom concentrations. The crossing between
the surface energies of both structures is found close to 1/2 adatoms per 5x2
unit cell, i.e. near the maximum adatom coverage observed in the experiments.
Both models, the new structure and Erwin's "5x2" model, seem to provide a good
description of many of the available experimental data, particularly of the
angle-resolved photoemission measurements
Dynamic screening and energy loss of antiprotons colliding with excited Al clusters
We use time-dependent density functional theory to calculate the energy loss
of an antiproton colliding with a small Al cluster previously excited. The
velocity of the antiproton is such that non-linear effects in the electronic
response of the Al cluster are relevant. We obtain that an antiproton
penetrating an excited cluster transfers less energy to the cluster than an
antiproton penetrating a ground state cluster. We quantify this difference and
analyze it in terms of the cluster excitation spectrum.Comment: 23 pages, 4 figures, to be published in Nuclear Instruments and
Methods B as a proceeding of the IISC-19 Workshop on Inelastic Ion-Surface
Collision
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