First-principles study of the electron transport through conjugated molecular wires with different carbon backbones

Superlattices and Microstructures ◽

10.1016/j.spmi.2012.01.003 ◽

2012 ◽

Vol 51 (3) ◽

pp. 396-403 ◽

Author(s):

Jinhuan Yao ◽

Yanwei Li ◽

Zhengguang Zou ◽

Hongbo Wang ◽

Yufang Shen

Keyword(s):

Electron Transport ◽

First Principles ◽

Molecular Wires ◽

First Principles Study

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First principles study of the electron transport through cis-polyacetylene based molecular wires

Physica B Condensed Matter ◽

10.1016/j.physb.2011.07.040 ◽

2011 ◽

Vol 406 (20) ◽

pp. 3969-3974 ◽

Author(s):

Jinhuan Yao ◽

Yanwei Li ◽

Zhengguang Zou ◽

Jianwen Yang ◽

Zhoulan Yin

Keyword(s):

Electron Transport ◽

First Principles ◽

Molecular Wires ◽

First Principles Study

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Electron Transport in Butane Molecular Wires with Different Anchoring Groups Containing N, S, and P: A First Principles Study

The Journal of Physical Chemistry C ◽

10.1021/jp908347s ◽

2009 ◽

Vol 113 (52) ◽

pp. 21911-21914 ◽

Author(s):

X. Y. Feng ◽

Zhenyu Li ◽

Jinlong Yang

Keyword(s):

Electron Transport ◽

First Principles ◽

Molecular Wires ◽

First Principles Study ◽

Anchoring Groups

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First-principles study on electron transport of carbon dumbbells C60-Cn-C60

The Journal of Chemical Physics ◽

10.1063/1.3613647 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044703 ◽

Author(s):

R. N. Wang ◽

X. H. Zheng ◽

L. L. Song ◽

Z. Zeng

Keyword(s):

Electron Transport ◽

First Principles ◽

First Principles Study

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Electron Transport in Graphene-Versus Al/Pd-Coated Thin Cu Films With Low-Surface Roughness: A First Principles Study

IEEE Access ◽

10.1109/access.2019.2925459 ◽

2019 ◽

Vol 7 ◽

pp. 84858-84865

Author(s):

Manareldeen Ahmed ◽

Erping Li ◽

Yongjian Li

Keyword(s):

Surface Roughness ◽

Electron Transport ◽

First Principles ◽

Cu Films ◽

First Principles Study

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First-Principles Study on Formation and Electron-Transport Properties of Single Oligothiophene Molecular Junctions

The Journal of Physical Chemistry C ◽

10.1021/jp200017x ◽

2011 ◽

Vol 115 (31) ◽

pp. 15586-15591 ◽

Author(s):

Zong-Liang Li ◽

Guang-Ping Zhang ◽

Chuan-Kui Wang

Keyword(s):

Electron Transport ◽

Transport Properties ◽

First Principles ◽

Molecular Junctions ◽

First Principles Study ◽

Electron Transport Properties

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Tuning electron transport through molecular junctions by chemical modification of the molecular core: First-principles study

Physical Review B ◽

10.1103/physrevb.88.125436 ◽

2013 ◽

Vol 88 (12) ◽

Author(s):

Shigeru Tsukamoto ◽

Vasile Caciuc ◽

Nicolae Atodiresei ◽

Stefan Blügel

Keyword(s):

Electron Transport ◽

Chemical Modification ◽

First Principles ◽

Molecular Junctions ◽

First Principles Study ◽

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Tuning the electron transport of molecular junctions by chemically functionalizing anchoring groups: First-principles study

Physical Review B ◽

10.1103/physrevb.85.245435 ◽

2012 ◽

Vol 85 (24) ◽

Author(s):

Shigeru Tsukamoto ◽

Vasile Caciuc ◽

Nicolae Atodiresei ◽

Stefan Blügel

Keyword(s):

Electron Transport ◽

First Principles ◽

Molecular Junctions ◽

First Principles Study ◽

Anchoring Groups

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First-Principles Study of Structural, Electronic, and Magnetic Properties of One-Dimensional Transition Metals Incorporated Vinylnaphthalene Molecular Wires on Hydrogen-Terminated Silicon Surface

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b08683 ◽

2016 ◽

Vol 120 (49) ◽

pp. 27980-27988 ◽

Author(s):

Xia Liu ◽

Yingzi Tan ◽

Zhongyun Ma ◽

Yong Pei

Keyword(s):

Magnetic Properties ◽

Transition Metals ◽

First Principles ◽

Silicon Surface ◽

Molecular Wires ◽

One Dimensional ◽

Electronic And Magnetic Properties ◽

First Principles Study

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First-Principles Study of Electron Transport through the Single-Molecule MagnetMn12

Physical Review Letters ◽

10.1103/physrevlett.102.246801 ◽

2009 ◽

Vol 102 (24) ◽

Author(s):

Salvador Barraza-Lopez ◽

Kyungwha Park ◽

Víctor García-Suárez ◽

Jaime Ferrer

Keyword(s):

Electron Transport ◽

Single Molecule ◽

First Principles ◽

First Principles Study

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First-Principles Study of Electron Transport Behavior through Porphyrin Molecular Wires

Materials Science Forum ◽

10.4028/www.scientific.net/msf.663-665.616 ◽

2010 ◽

Vol 663-665 ◽

pp. 616-619 ◽

Author(s):

Yan Wei Li ◽

Jin Huan Yao ◽

Xing Sheng Deng ◽

Xiao Xi Huang

Keyword(s):

Electron Transport ◽

First Principles ◽

Density Functional ◽

Molecular Wires ◽

Quantum Mechanical ◽

Functional Theory ◽

Transport Behavior ◽

Electron Transport Properties ◽

Ab Inito ◽

Exponential Relation

The nonequilibrium Green’s function approach in combination with density-functional theory is used to perform ab inito quantum-mechanical calculations of the electron transport properties of porphyrin oligomers sandwiched between two gold electrodes. The results show that porphyrin oligomers are good candidates for long-range conduction wires. In particular, the decay of conductance of porphyrin oligomers does not follow the exponential relation. The electron transport behavior was analyzed from the molecular projected self-consistent Hamiltonian states and the electron transmission spectra of the molecular junctions.

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