62 research outputs found
First-principles study of electron transport through the single-molecule magnet Mn12
We examine electron transport through a single-molecule magnet Mn12 bridged
between Au electrodes using the first-principles method. We find crucial
features which were inaccessible in model Hamiltonian studies: spin filtering
and a strong dependence of charge distribution on local environments. The spin
filtering remains robust with different molecular geometries and interfaces,
and strong electron correlations, while the charge distribution over the Mn12
strongly depends on them. We point out a qualitative difference between locally
charged and free-electron charged Mn12
Effects of metallic contacts on electron transport through graphene
We report on a first-principles study of the conductance through graphene
suspended between Al contacts as a function of junction length, width, and
orientation. The charge transfer at the leads and into the freestanding section
gives rise to an electron-hole asymmetry in the conductance and in sufficiently
long junctions induces two conductance minima at the energies of the Dirac
points for suspended and clamped regions, respectively. We obtain the potential
profile along a junction caused by doping and provide parameters for effective
model calculations of the junction conductance with weakly interacting metallic
leads.Comment: Accepted for publication in Physical Review Letters. (Fig. 1 became
damaged during previous submission process. Fixed now.
Spin-filtering effect in the transport through a single-molecule magnet Mn bridged between metallic electrodes
Electronic transport through a single-molecule magnet Mn in a
two-terminal set up is calculated using the non-equilibrium Green's function
method in conjunction with density-functional theory. A single-molecule magnet
Mn is bridged between Au(111) electrodes via thiol group and alkane
chains such that its magnetic easy axis is normal to the transport direction. A
computed spin-polarized transmission coefficient in zero-bias reveals that
resonant tunneling near the Fermi level occurs through some molecular orbitals
of majority spin only. Thus, for low bias voltages, a spin-filtering effect
such as only one spin component contributing to the conductance, is expected.
This effect would persist even with inclusion of additional electron
correlations.Comment: Accepted for publication at J. Appl. Phy
Effects of bonding type and interface geometry on coherent transport through the single-molecule magnet Mn12
We examine theoretically coherent electron transport through the
single-molecule magnet Mn, bridged between Au(111) electrodes, using the
non-equilibrium Green's function method and the density-functional theory. We
analyze the effects of bonding type, molecular orientation, and geometry
relaxation on the electronic properties and charge and spin transport across
the single-molecule junction. We consider nine interface geometries leading to
five bonding mechanisms and two molecular orientations: (i) Au-C bonding, (ii)
Au-Au bonding, (iii) Au-S bonding, (iv) Au-H bonding, and (v) physisorption via
van der Waals forces. The two molecular orientations of Mn correspond to
the magnetic easy axis of the molecule aligned perpendicular [hereafter denoted
as orientation (1)] or parallel [orientation (2)] to the direction of electron
transport. We find that the electron transport is carried by the lowest
unoccupied molecular orbital (LUMO) level in all the cases that we have
simulated. Relaxation of the junction geometries mainly shifts the relevant
occupied molecular levels toward the Fermi energy as well as slightly reduces
the broadening of the LUMO level. As a result, the current slightly decreases
at low bias voltage. Our calculations also show that placing the molecule in
the orientation (1) broadens the LUMO level much more than in the orientation
(2), due to the internal structure of the Mn. Consequently, junctions
with the former orientation yield a higher current than those with the latter.
Among all of the bonding types considered, the Au-C bonding gives rise to the
highest current (about one order of magnitude higher than the Au-S bonding),
for a given distance between the electrodes. The current through the junction
with other bonding types decreases in the order of Au-Au, Au-S, and Au-H.
Importantly, the spin-filtering effect in all the nine geometries stays robust
and their ratios of the majority-spin to the minority-spin transmission
coefficients are in the range of 10 to 10. The general trend in
transport among the different bonding types and molecular orientations obtained
from this study may be applied to other single-molecular magnets.Comment: Accepted for publication in Phys. Rev. B
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