Theoretical Study of Local Electric Conductive Properties by Electronic Tension Density

Hiroo Nozaki; Masato Senami; Kazuhide Ichikawa; Akitomo Tachibana

doi:10.4028/www.scientific.net/MSF.879.2473

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HomeMaterials Science ForumMaterials Science Forum Vol. 879Theoretical Study of Local Electric Conductive...

Theoretical Study of Local Electric Conductive Properties by Electronic Tension Density

Abstract:

We discuss the use of tension density for analyzing the electronic structure of a molecular system in a nonequilibrium steady state under the existence of electric current. By using the Rigged QED quantities defined at each point in space, such as tension density, local electric conductive properties are investigated. In particular, by computing benzenedithiol, it is numerically shown that the tension density serves as counter force to the Lorentz force density.

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Materials Science Forum (Volume 879)

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2473-2478

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.879.2473

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Online since:

November 2016

Authors:

Hiroo Nozaki, Masato Senami, Kazuhide Ichikawa, Akitomo Tachibana*

Keywords:

Electric Conduction, Lorentz Force Density, Rigged QED, Tension Density

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References

[1] A. Tachibana, J. Chem. Phys. 115, 3497 (2001).

Google Scholar

[2] A. Tachibana, J. Mol. Struct. (THEOCHEM), 943, 138 (2010).

Google Scholar

[3] A. Tachibana, Field Energy Density In Chemical Reaction Systems. In Fundamental World of Quantum Chemistry, A Tribute to the Memory of Per-Olov Löwdin, E. J. Brändas and E. S. Kryachko Eds., Kluwer Academic Publishers, Dordrecht (2003).

DOI: 10.1007/978-94-010-0113-7

Google Scholar

[4] P. Szarek and A. Tachibana, J. Mol. Model. 13, 651 (2007).

Google Scholar

[5] P. Szarek, Y. Sueda and A. Tachibana, J. Chem. Phys. 129, 094102 (2008).

Google Scholar

[6] A. Tachibana, Int. J. Quantum Chem. 100, 981 (2004).

Google Scholar

[7] K. Ichikawa, H. Nozaki, N. Komazawa and A. Tachibana, AIP Advances 2, 042195 (2012).

Google Scholar

[8] H. Nozaki, Y. Ikeda, K. Ichikawa, and A. Tachibana, J. Comput. Chem. 36, 1240 (2015).

Google Scholar

[9] K. Ichikawa, A. Wagatsuma, P. Szarek, C. Zhou, H. Cheng and A. Tachibana, Theor. Chem. Acc. 130, 531 (2011).

DOI: 10.1007/s00214-011-1044-3

Google Scholar

[10] H. Nozaki, K. Ichikawa, and A. Tachibana, Int. J. Quant. Chem. in press.

Google Scholar

[11] A. Tachibana, Electronic Stress with Spin Vorticity. In Concepts and Methods in Modern Theoretical Chemistry, S. K. Ghosh and P. K. Chattaraj Eds., CRC Press, Florida (2013), pp.235-251.

Google Scholar

[12] Y. Ikeda, M. Senami, and A. Tachibana, J. Phys. Conf. Ser. 454, 012053 (2012).

Google Scholar

[13] Y. Ikeda, M. Senami, and A. Tachibana, Trans. Mat. Res. Soc. Jpn. 38.

Google Scholar

[3] 397 (2013).

Google Scholar

[14] Gaussian 09, Revision C. 1, M. J. Frisch, et al., Gaussian, Inc., Wallingford CT, (2009).

Google Scholar