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Quantum Transport Of The Single Metallocene Molecule

J. Yu, J. Chang, R. Wei, X. Liu, X. Li
Published 2016 · Materials Science

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Abstract The Quantum transport of three single metallocene molecule is investigated by performing theoretical calculations using the non-equilibrium Green's function method combined with density functional theory. We find that the three metallocen molecules structure become stretched along the transport direction, the distance between two C p rings longer than the other theory and experiment results. The lager conductance is found in nickelocene molecule, the main transmission channel is the electron coupling between molecule and the electrodes is through the Ni d xz and d yz orbitals and the s , d xz , d yz of gold. This is also confirmed by the highest occupied molecular orbital resonance at Fermi level. In addition, negative differential resistance effect is found in the ferrocene, cobaltocene molecules, this is also closely related with the evolution of the transmission spectrum under applied bias.
This paper references
10.1021/nn901784t
Tuning the magneto-transport properties of nickel-cyclopentadienyl multidecker clusters by molecule-electrode coupling manipulation.
Zelong Yi (2010)
10.1038/nnano.2015.97
Single-molecule diodes with high rectification ratios through environmental control.
B. Capozzi (2015)
10.1088/0953-8984/26/10/104206
Metal-organic molecule-metal nano-junctions: a close contact between first-principles simulations and experiments.
Duval Mbongo Djimbi (2014)
10.1021/CM049517Q
Molecular Electronic Junctions
R. McCreery (2004)
10.1021/nn101628w
Ab initio calculations of structural evolution and conductance of benzene-1,4-dithiol on gold leads.
Renato Borges Pontes (2011)
10.1039/c4cp02771j
Transport in ferrocene single molecules for terahertz applications.
G. A. Nemnes (2014)
10.1088/0957-4484/20/38/385401
The spin filter effect of iron-cyclopentadienyl multidecker clusters: the role of the electrode band structure and the coupling strength.
Xin Shen (2009)
10.1063/1.3050806
Quantum Statistical Mechanics
L. Kadanoff (1963)
10.1063/1.4821041
Spin transport in bimetallocene
Y. Matsuura (2013)
10.1088/0953-8984/14/11/302
The SIESTA method for ab initio order-N materials simulation
J. M. Soler (2001)
10.1103/PHYSREVB.78.035407
Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition
I. Rungger (2008)
10.1103/PHYSREV.140.A1133
Self-Consistent Equations Including Exchange and Correlation Effects
W. Kohn (1965)
10.1021/nl8018824
Vibrational excitation in single-molecule transistors: deviation from the simple franck-condon prediction.
N. D. de Leon (2008)
10.1103/PHYSREVB.73.085414
Spin and molecular electronics in atomically generated orbital landscapes
A. R. Rocha (2006)
10.1126/SCIENCE.278.5336.252
Conductance of a Molecular Junction
M. Reed (1997)
10.1021/ja201223n
A molecular half-wave rectifier.
C. A. Nijhuis (2011)
10.1021/JP311875G
Gated-Controlled Rectification of a Self-Assembled Monolayer-Based Transistor
E. Mentovich (2013)
10.1021/ja102754n
From redox gating to quantized charging.
Zhihai Li (2010)
10.1063/1.2796151
Cobaltocene as a spin filter.
Rui Liu (2007)
10.1021/JA037651Q
Attenuating negative differential resistance in an electroactive self-assembled monolayer-based junction.
R. A. Wassel (2004)
10.1021/LA010097I
Negative Differential Resistance in Patterned Electroactive Self-Assembled Monolayers
C. Gorman (2001)
10.1103/PHYSREVB.43.1993
Efficient pseudopotentials for plane-wave calculations.
Troullier (1991)
10.1063/1.4773404
Current rectification in nickelocenylferrocene sandwiched between two gold electrodes.
Y. Matsuura (2013)
10.1038/srep15386
Density Functional Theory for Steady-State Nonequilibrium Molecular Junctions
Shuanglong Liu (2015)
10.1103/PHYSREVB.33.8822
Density-functional approximation for the correlation energy of the inhomogeneous electron gas.
Perdew (1986)
10.1021/JP300465E
Bias-Controlled Giant Magnetoresistance through Cyclopentadienyl–Iron Multidecker Molecules
Jian-Fei Yang (2012)
10.1063/1.2807624
Electronic transport in mesoscopic systems
S. Datta (1995)
10.1126/SCIENCE.1081572
Electron Transport in Molecular Wire Junctions
A. Nitzan (2003)
10.1021/JP2119923
Enhancing Molecular Conductance of Oligo(p-phenylene ethynylene)s by Incorporating Ferrocene into Their Backbones
Q. Lu (2012)



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