Simulations of inelastic electron tunneling spectroscopy of semifluorinated hexadecanethiol junctions

Abstract

The inelastic electron tunneling spectroscopy (IETS) of semifluorinated hexadecanethiol junctions is theoretically studied. The numerical results show that the C–F vibration modes of semifluorinated alkanethiol series can not be detected, and the C–H stretching mode in IETS is related to the CH2 vibration. It is demonstrated that the Raman modes are preferred over IR modes in IETS, which is in good agreement with the experimental measurements presented by Beebe et al. [Nano Lett., 2007, 7(5): 1364].

Keywords

inelastic electron tunneling spectroscopy / semifluorinated hexadecanethiol / molecular electronics

References

[1] A. Troisi, M. A. Ratner, and A. Nitzan, J. Chem. Phys., 2003, 118(13): 6072

[2] M. Galperin, M. A. Ratner, and A. Nitzan, J. Chem. Phys., 2004, 121(23): 11965

[3] A. Pecchia, A. Di Carlo, A. Gagliardi, S. Sanna, T. Frauenheim, and R. Gutierrez, Nano Lett., 2004, 4(11): 2109

[4] W. Wang, T. Lee, I. Kretzschmar, and M. A. Reed, Nano Lett., 2004, 4(4): 643

[5] A. S. Hallbäck, N. Oncel, J. Huskens, H. J. W. Zandvliet, and B. Poelsema, Nano Lett., 2004, 4(12): 2393

[6] J. Jiang, M. Kula, W. Lu, and Y. Luo, Nano Lett., 2005, 5(8): 1551

[7] M. Kula, J. Jiang, and Y. Luo, Nano Lett., 2006, 6(8): 1693

[8] G. C. Solomon, A. Gagliardi, A.Pecchia, T. Frauenheim, A. D. Carlo, J. R. Reimers, and N. S. Hush, J. Chem. Phys., 2006, 124(9): 094704

[9] A. Troisi and M. A. Ratner, Phys. Chem. Chem. Phys., 2007, 9(19): 2421

[10] D. P. Long, J. L. Lazorcik, B. A. Mantooth, M. H. Moore, M. A. Ratner, A. Troisi, Y. Yao, J. W. Ciszek, James M. Tour, and R. Shashidhar, Nature Mater., 2006, 5(11): 901

[11] A. Troisi and M. A. Ratner, Nano Lett., 2006, 6(8): 1784

[12] A. Troisi and M. A. Ratner, J. Chem. Phys., 2006, 125(21): 214709

[13] J. R. Reimers, G. C. Solomon, A. Gagliardi, A. Bili, N. S. Hush, T. Frauenheim, A. Di Carlo, and A. Pecchia, J. Phys. Chem. A, 2007, 111(26): 5692

[14] J. M. Beebe, H. J. Moore, T. R. Lee, and J. G. Kushmerick, Nano Lett., 2007, 7(5): 1364

[15] C. K.Wang, Y. Fu, and Y. Luo, Phys. Chem. Chem. Phys., 2001, 3: 5017

[16] J. Jiang, M. Kula, and Y. Luo, J. Chem. Phys., 2006, 124(3): 034708

[17] M. J. Frisch, G. W. Trucks, , Gaussian 03, Gaussian, Inc., Pittsburgh PA, 2003

[18] Jun Jiang, Chuan-kui Wang, and Yi Luo, Quantum Chemistry for Molecular Electronics (QCME-V1.1), Sweden: Royal Institute of Technology, 2006

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2014 Higher Education Press and Springer-Verlag Berlin Heidelberg