Enhanced Conductance via Induced Π-Stacking Interactions in Cobalt(II) Terpyridine Bridged Complexes

Perrine, Trilisa M.; Berto, Timothy C.; Dunietz, Barry D.

doi:10.1021/jp8075854

Cited by 12 publications

(9 citation statements)

References 50 publications

(101 reference statements)

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“…T-CHEM implements the Green's function expressions used for calculating the transmission function [380][381][382][383][384][385][386][387][388][389][390][391][392]. An important modelling aspect is to set the self-energies (SEs) that represent the coupling to the extended system posed by the electrodes.…”

Section: Transport and Molecular Electronicsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

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2,621

2,045

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A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and openshell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr 2 dimer, exploring zeolitecatalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.Keywords quantum chemistry, software, electronic structure theory, density functional theory, electron correlation, computational modelling, Q-Chem Disciplines Chemistry CommentsThis article is from Molecular Physics: An International Journal at the Interface Between Chemistry and Physics 113 (2015): 184, doi:10.1080/00268976.2014. RightsWorks produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted. Authors 185A summary of the technical advances that are incorporated in the fourth major release of the Q-CHEM quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly corre...

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Section: Transport and Molecular Electronicsmentioning

confidence: 99%

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Shao¹,

Gan²,

Epifanovsky³

et al. 2014

Molecular Physics

Self Cite

2,621

2,045

View full text Add to dashboard Cite

show abstract

“…In going beyond semi-classical treatment 43 and combining non equilibrium Green's function (NEGF) methods 44 with density functional theory (DFT) 45,46 much effort is devoted to the study of molecular junctions in a combined DFT+NEGF scheme. [47][48][49][50][51][52][53][54][55][56][57] Such ab-initio approaches can be considered today's gold standard for weakly correlated molecular junction calculations. However, they tend to overestimate currents in comparison to highly accurate data 58 of experiments, especially in interesting cases of low device-lead coupling.…”

Section: Introductionmentioning

confidence: 99%

Effects of electronic correlations and magnetic field on a molecular ring out of equilibrium

2014

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We study effects of electron-electron interactions on the steady-state characteristics of a hexagonal molecular ring in a magnetic field, as a model for a benzene molecular junction. The system is driven out of equilibrium by applying a bias voltage across two metallic leads. We employ a model Hamiltonian approach to evaluate the effects of on-site as well as nearest-neighbour density-density type interactions in a physically relevant parameter regime. Results for the steady-state current, charge density and magnetization in three different junction setups (para, meta and ortho) are presented. Our findings indicate that interactions beyond the mean-field level renormalize voltage thresholds as well as current plateaus. Electron-electron interactions lead to substantial charge redistribution as compared to the mean-field results. We identify a strong response of the circular current on the electronic structure of the metallic leads. Our results are obtained by steady-state Cluster Perturbation Theory, a systematically improvable approximation to study interacting molecular junctions out of equilibrium, even in magnetic fields. Within this framework general expressions for the current, charge density and magnetization in the steady-state are derived. The method is flexible and fast and can straight-forwardly be applied to effective models as obtained from ab-initio calculations. PACS numbers: 71.27+a, 73.63.Kv

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“…[14][15][16][17][18][19] There are many diverse practical implementations of NEGF-DFT and it has been applied to various molecular junctions. [14][15][16]18,[20][21][22][23][24][25] The achieving of the agreement between these first principles electron transport calculations and experiments has been elusive target for the last decade: the theoretically predicted current is systematically orders of magnitude too large. 15,17,[26][27][28][29] Since reliable and accurate experimental measurements of single molecule transport properties are now available, 2,30 we cannot anymore blame poorly controlled experiments for these discrepancies.…”

Section: Introductionmentioning

confidence: 99%

Super-fermion representation of quantum kinetic equations for the electron transport problem

Dzhioev

Kosov

2011

The Journal of Chemical Physics

142

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We discuss the use of super-fermion formalism to represent and solve quantum kinetic equations for the electron transport problem. Starting with the Lindblad master equation for the molecule connected to two metal electrodes, we convert the problem of finding the nonequilibrium steady state to the many-body problem with non-Hermitian Liouvillian in super-Fock space. We transform the Liouvillian to the normal ordered form, introduce nonequilibrium quasiparticles by a set of canonical nonunitary transformations and develop general many-body theory for the electron transport through the interacting region. The approach is applied to the electron transport through a single level. We consider a minimal basis hydrogen atom attached to two metal leads in Coulomb blockade regime (out of equilibrium Anderson model) within the nonequilibrium Hartree-Fock approximation as an example of the system with electron interaction. Our approach agrees with exact results given by the Landauer theory for the considered models.

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Enhanced Conductance via Induced Π-Stacking Interactions in Cobalt(II) Terpyridine Bridged Complexes

Cited by 12 publications

References 50 publications

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Effects of electronic correlations and magnetic field on a molecular ring out of equilibrium

Super-fermion representation of quantum kinetic equations for the electron transport problem

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