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Electron Transport Through Molecules Treated By LCAO-MO Green’s Functions With Absorbing Boundaries

A. Kopf, P. Saalfrank
Published 2004 · Chemistry

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Abstract In this Letter, we present a method for calculating transport properties of molecular conductors using a time-independent scattering approach based on Green’s functions with absorbing boundaries. The method, which has been used before for chemical reaction dynamics in a grid basis [Seideman, Miller, J. Chem. Phys. 96 (1992) 4412], is formulated here in an LCAO-MO form within simple Huckel theory and extended Huckel theory (EHT), respectively. Test calculations are for a quasi-one-dimensional atom chain. As a more realistic application, the organic molecules benzene-1,4-dithiolate and biphenyl-4,4 ′ -dithiolate between gold electrodes are studied.
This paper references
10.1063/1.1556854
Vibronic effects in off-resonant molecular wire conduction
A. Troisi (2003)
10.1038/35046000
Electronics using hybrid-molecular and mono-molecular devices
C. Joachim (2000)
10.1021/JA00480A005
Counterintuitive Orbital Mixing in Semiempirical and ab Initio Molecular Orbital Calculations
J. Ammeter (1978)
10.1103/PHYSREVLETT.84.979
First-principles calculation of transport properties of a molecular device
Di Ventra M (2000)
10.1103/PhysRevB.63.045416
Electron transport in nanotube-molecular wire hybrids
G. Fagas (2001)
10.1103/PhysRevLett.88.176804
Driving current through single organic molecules.
J. Reichert (2002)
10.1063/1.465151
The cumulative reaction probability as eigenvalue problem
U. Manthe (1993)
10.1103/PHYSREVLETT.79.2530
Current-Voltage Characteristics of Self-Assembled Monolayers by Scanning Tunneling Microscopy
S. Datta (1997)
10.1016/S0370-1573(02)00633-6
Quantum properties of atomic-sized conductors
N. Agrait (2003)
10.1016/S0301-0104(02)00567-0
Current-triggered vibrational excitation in single-molecule transistors
S. Alavi (2002)
10.1146/ANNUREV.PHYSCHEM.52.1.681
Electron transmission through molecules and molecular interfaces.
A. Nitzan (2001)
10.1063/1.462832
Calculation of the cumulative reaction probability via a discrete variable representation with absorbing boundary conditions
T. Seideman (1992)
10.1103/PHYSREVB.53.R7626
Electronic conduction through organic molecules.
Samanta (1996)
10.1103/PhysRevLett.88.256803
Electrical transport through single-molecule junctions: from molecular orbitals to conduction channels.
J. Heurich (2002)
10.1126/SCIENCE.278.5336.252
Conductance of a Molecular Junction
M. Reed (1997)
Introduction to Computational Chemistry
F. Jensen (1998)
10.1103/PHYSREVB.64.235421
General analytical treatment of optics in layered structures: Application to magneto-optics
P. Bertrand (2001)
10.1103/PHYSREVB.56.14956
Conductance eigenchannels in nanocontacts
M. Brandbyge (1997)
10.1016/S0009-2614(03)00486-X
On the current flow for benzene-1,4-dithiol between two Au contacts
C. Bauschlicher (2003)
10.1016/S0301-0104(02)00496-2
First-principles analysis of molecular conduction using quantum chemistry software
P. Damle (2002)
10.1063/1.448975
Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
P. Hay (1985)
10.1063/1.463088
Quantum mechanical reaction probabilities via a discrete variable representation-absorbing boundary condition Green's function
T. Seideman (1992)
10.1021/JA00074A004
Structure and binding of alkanethiolates on gold and silver surfaces: implications for self-assembled monolayers
H. Sellers (1993)



This paper is referenced by
10.1016/J.PHYSE.2006.08.006
SnO2 nanograins Au-doped: A quantum mechanical evaluation of CO adsorption
A. M. Mazzone (2007)
10.1088/0965-0393/15/5/010
Hydrocarbon molecules deposited onto monolayer steps onto Si(1 0 0): a study of adsorption and conductance
A. M. Mazzone (2007)
10.1016/J.APSUSC.2006.08.041
A computational study on nanocrystalline SnO2: Adsorption of CO and O2 onto defective nanograins
A. M. Mazzone (2007)
10.1063/1.2406070
Determination of complex absorbing potentials from the electron self-energy.
T. M. Henderson (2006)
10.1016/J.SSC.2007.06.023
The conductance of SnO2 small nanowires : A study based on density functional and scattering theories
A. M. Mazzone (2007)
10.1557/PROC-0915-R06-02
A Computational Study on SnO 2 Au-Doped Grains: CO Adsorption
A. M. Mazzone (2006)
2 5 F eb 2 01 3 Charge Transport in Pentacene-Graphene Nanojunctions
I. Pshenichnyuk (2012)
10.1016/J.APSUSC.2006.10.006
Hydrocarbon molecules deposited onto monolayer steps on Si(1 0 0): A study of adsorption and conductance
A. M. Mazzone (2007)
10.1557/PROC-0959-M03-12
Monoatomic Chains Deposited onto Silicon Steps Studied by Density Functional and Scattering Theories
A. M. Mazzone (2006)
10.1557/PROC-0900-O03-15
A Computational Study on CO Adsorption onto SnO 2 Small Grains
A. M. Mazzone (2005)
10.1016/J.CPLETT.2008.10.057
Unoccupied orbital energies of 1,4-benzenedithiol and the HOMO–LUMO gap
A. Scheer (2008)
10.1016/J.PHYSE.2005.12.158
The scattering approach: Application to the conductance of silicon nanograins
A. M. Mazzone (2006)
10.1039/c7nr00170c
Charge transport in C60-based single-molecule junctions with graphene electrodes.
S. Leitherer (2017)
10.1016/J.SNA.2005.09.011
A computational study on CO adsorption onto SnO2 small grains
A. M. Mazzone (2006)
10.1088/0965-0393/14/6/003
The conductance of monoatomic As and Ag chains deposited onto silicon steps evaluated using a simplified scattering approach
A. M. Mazzone (2006)
10.1016/J.PHYSE.2006.08.007
The conductance of monoatomic As and Ag chains deposited onto silicon steps evaluated using a simplified scattering approach
A. M. Mazzone (2007)
10.1007/S10876-007-0142-9
Hydrocarbon Molecules Deposited onto Silicon Surfaces: A DFT Study of Adsorption and Conductance
A. M. Mazzone (2007)
10.1021/jz400025q
Charge Transport in Pentacene-Graphene Nanojunctions.
I. Pshenichnyuk (2013)
10.1021/JP0795309
Charge transport in conjugated aromatic molecular junctions : Molecular conjugation and molecule-electrode coupling
R. Cohen (2007)
10.1016/J.COMMATSCI.2006.05.021
The electronic configuration and the conductance of silicon nanograins: An application of the scattering approach
A. M. Mazzone (2007)
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