197 research outputs found
Linear scaling calculation of maximally-localized Wannier functions with atomic basis set
We have developed a linear scaling algorithm for calculating
maximally-localized Wannier functions (MLWFs) using atomic orbital basis. An
O(N) ground state calculation is carried out to get the density matrix (DM).
Through a projection of the DM onto atomic orbitals and a subsequent O(N)
orthogonalization, we obtain initial orthogonal localized orbitals. These
orbitals can be maximally localized in linear scaling by simple Jacobi sweeps.
Our O(N) method is validated by applying it to water molecule and wurtzite ZnO.
The linear scaling behavior of the new method is demonstrated by computing the
MLWFs of boron nitride nanotubes.Comment: J. Chem. Phys. in press (2006
A hard metallic material: Osmium Diboride
We calculate the structural and electronic properties of OsB2 using density
functional theory with or without taking into account spin-orbit (SO)
interaction. Our results show that the bulk modulus with and without SO
interaction are 364 and 365 Gpa respectively, both are in good agreement with
experiment (365-395 Gpa). The evidence of covalent bonding of Os-B, which plays
an important role to form a hard material, is indicated both in charge density,
atoms in molecules analysis, and density of states analysis. The good
metallicity and hardness of OsB2 might suggest its potential application as
hard conductors.Comment: Figures improve
Electronic Structure of Bilayer Graphene: A Real-space Green's Function Study
In this paper, a real-space analytical expression for the free Green's
function (propagator) of bilayer graphene is derived based on the
effective-mass approximation. Green's function displays highly spatial
anisotropy with three-fold rotational symmetry. The calculated local density of
states (LDOS) of a perfect bilayer graphene produces the main features of the
observed scanning tunneling microscopy (STM) images of graphite at low bias
voltage. Some predicted features of the LDOS can be verified by STM
measurements. In addition, we also calculate the LDOS of bilayer graphene with
vacancies by using the multiple-scattering theory (scatterings are localized
around the vacancy of bilayer graphene). We observe that the interference
patterns are determined mainly by the intrinsic properties of the propagator
and the symmetry of the vacancies.Comment: 15 pages and 4 figure
Electron transport through dipyrimidinyl-diphenyl diblock molecular wire: protonation effect
Recently, rectifying direction inversion has been observed in
dipyrimidinyl-diphenyl (PMPH) diblock molecular wire [J. Am. Chem. Soc. (2005)
127, 10456], and a protonation mechanism was suggested to explain this
interesting phenomena. In this paper, we study the protonation effect on
transport properties of PMPH molecule by first principles calculations. No
significant rectification is found for the pristine diblock molecular wire.
Protonation leads to conductance enhancement and rectification. However, for
all considered junctions with rectifying effect, the preferential current
directions are samely from dipyrimidinyl side to diphenyl side. Effect of
molecule-electrode anchoring geometry is studied, and it is not responsible for
the discrepancy between experiment and theory.Comment: 17 pages, 8 figure
Fabrication and Properties of Porphyrin Nano- and Micro-particles with Novel Morphology
New types of porphyrin nano- and micro-particles composed of J- and H-heteroaggregates were prepared by electrostatic self-assembly of two oppositely charged porphyrins, tetrakis(4-trimethylammoniophenyl)porphyrin (H2TAPP4+) and tetrakis(4-sulfonatophenyl)porphyrin cobalt(II) (CoTPPS4−), in aqueous solutions. Transmission electron microscopy (TEM) images showed novel morphology and size distribution of porphyrin particles fabricated under different experimental conditions. The assembly process of the nano- and micro-particles was monitored by UV–Vis spectra. Fluorescence spectra and UV–Vis spectra provided optical information on the formation of the nano- and micro-particles. Cyclic voltammograms of the porphyrin particles indicated that the electron gain and loss of the H2TAPP4+ion were restrained, and the electron transfer of the CoTPPS4−ion was promoted in the J- and H-type porphyrin heteroaggregates within the particles. The stability and constitution of the nano- and micro-particles were confirmed by UV-light irradiation, heat-treatment, and pH and ionic strength changes. Photoelectrochemical measurements showed that the photoelectron transfer of TiO2modified with the particles was more efficient than that of TiO2sensitized by either monomers. The photoelectronic and photocatalytic properties of the products indicated that the pyramidal or spherical configuration of the nano- and micro-particles was favorable for the absorption and transfer of the energy. It can be found that TiO2sensitized by the porphyrin nano- and micro-particles exhibits significant improvement in energy conversion and photocatalytic activity with reference to pure TiO2
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