Vibrationally mediated control of single-electron transmission in weakly coupled molecule-metal junctions

Olsen, Thomas; Schiøtz, Jakob

doi:10.1103/physrevb.81.115443

Cited by 3 publications

(3 citation statements)

References 23 publications

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“…The acronym refers to the fact that the excitation energy is calculated as the difference between two self-consistent calculations, one traditional ground state calculation and one where an electron is constrained to a certain Kohn-Sham orbital as the system reaches self-consistency. The method is formally justified only when the constrained orbital is the lowest lying of its symmetry [102], but it is often applied in other situations with reasonable success [33,[103][104][105][106]. GPAW implements a generalized version of SCF, where it is possible to constrain an electron to any linear combination of Kohn-Sham orbitals, which is desirable for molecules on surfaces where the molecular orbitals hybridize with substrate states.…”

Section: Scfmentioning

confidence: 99%

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Enkovaara

Rostgaard²,

Mortensen³

et al. 2010

J. Phys.: Condens. Matter

2,002

1,788

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Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical challenges. In this article we present the projector augmented-wave (PAW) method as implemented in the GPAW program package (https://wiki.fysik.dtu.dk/gpaw) using a uniform real-space grid representation of the electronic wavefunctions. Compared to more traditional plane wave or localized basis set approaches, real-space grids offer several advantages, most notably good computational scalability and systematic convergence properties. However, as a unique feature GPAW also facilitates a localized atomic-orbital basis set in addition to the grid. The efficient atomic basis set is complementary to the more accurate grid, and the possibility to seamlessly switch between the two representations provides great flexibility. While DFT allows one to study ground state properties, time-dependent density-functional theory (TDDFT) provides access to the excited states. We have implemented the two common formulations of TDDFT, namely the linear-response and the time propagation schemes. Electron transport calculations under finite-bias conditions can be performed with GPAW using non-equilibrium Green functions and the localized basis set. In addition to the basic features of the real-space PAW method, we also describe the implementation of selected exchange-correlation functionals, parallelization schemes, ΔSCF-method, x-ray absorption spectra, and maximally localized Wannier orbitals.

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Section: Scfmentioning

confidence: 99%

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Enkovaara

Rostgaard²,

Mortensen³

et al. 2010

J. Phys.: Condens. Matter

2,002

1,788

View full text Add to dashboard Cite

show abstract

“…Electron transport through a molecular tunnel junction has very non-intuitive characteristics. Many experimentalists and theoreticians of molecular science refer to hydrogen molecular transport to be explained by transport through a single channel [23][24][25][26] , instead of the presence of hydrogen molecular bonding and anti-bonding states, as conductance channels. On the basis of the firstprinciple calculations, it has been already reported that the transmission probability through hydrogen molecular tunnel junction becomes exactly one for molecular antibonding state 27 .…”

Section: Introductionmentioning

confidence: 99%

Electron transport through a diatomic molecule

Imran

2014

Physica B: Condensed Matter

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Electron transport through a diatomic molecular tunnel junction shows wave like interference phenomenon. By using Keldysh non-equilibrium Green's function (NEGF) theory, we have explicitly presented current and differential conductance calculation for a diatomic molecular and two isolated atoms (two atoms having zero hybridization between their energy orbital) tunnel junctions. In case of a diatomic molecular tunnel junction, Green's function propagators entering into current and differential conductance formula interfere constructively for a molecular anti-bonding state and destructively for bonding state. Consequently, conductance through a molecular bonding state is suppressed, and to conserve current, conductance through anti-bonding state is enhanced. Therefore, current steps and differential conductance peaks amplitude show asymmetric correspondence between molecular bonding and anti-bonding states. Interestingly, for a diatomic molecule, comprising of two atoms of same energy level, these propagators interfere completely destructively for molecular bonding state and constructively for molecular anti-bonding state. Hence under such condition, a single step or a single peak is shown up in current versus voltage or differential conductance versus voltage studies.

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“…Electron transport through molecule has very non-intuitive characteristics. Many experimentalists and theoreticians of nano science refers to hydrogenic molecular transport to be explained by transport through a single channel [3][4][5][6]. K. S. Thygesen et.al [7] presented that transmission through molecular anti-bonding state becomes nearly equal to one, where as they utilize density function theory with wannier function.…”

mentioning

confidence: 99%

Asymmetric propagation of electronic wave function through molecular bonding and anti-bonding states

Imran¹

2011

Preprint

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Electron transport through molecular bridge shows novel quantum features. Propogation of electronic wave function through molecular bridge is completely different than individual atomic bridge employed between two contacts. In case of molecular bridge electronic wave propagators interfere and effect conduction through molecular bonding and anti-bonding states.In the present work i showed through simple calculation that interference of electronic wave propagators cause asymmetric propagation of electronic wave through bonding and anti-bonding state. While for hydrogenic molecule these propagators interfere completely destructively for bonding state and constructively for anti-bonding state, giving rise to only one peak in spectral function for antibonding state.

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Vibrationally mediated control of single-electron transmission in weakly coupled molecule-metal junctions

Cited by 3 publications

References 23 publications

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

Electron transport through a diatomic molecule

Asymmetric propagation of electronic wave function through molecular bonding and anti-bonding states

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