The Electrical Conductivity of Methylene-Methyliminomethyl Formamidine Molecular Nanowire via DFT and QTAIM Theory

Authors

  • S. Palanisamy  Department of Physics, Kandaswami Kandar’s College, Velur, Namakkal (Dt,) India
  • K. Selvaraju  Department of Physics, Kandaswami Kandar’s College, Velur, Namakkal (Dt,) India

DOI:

https://doi.org/10.32628/IJSRST52310532

Keywords:

Nano wire, DFT, HLG, ESP, Dipole moment, I-V

Abstract

The effect of metal electrodes on methylene-methyliminomethyl formamidine (MMF) molecule has been calculated by Density functional analysis using Gaussian09 program package. The various applied electric fields (0.00 – 0.26 VÅ-1) altered the geometrical parameters and the corresponding electrostatic and transport properties of the molecule has been analyzed. The variations in the atomic charges (MPA, NPA) of the molecule for the various applied electric fields have been compared. The HOMO-LUMO gap of the molecule for zero bias is 1.904 eV, as the field increases this gap decreases to 0.272 eV. The ESP shows the potential difference between charges accumulated of the molecule for various applied electric fields. The applied electric field polarizes the molecule, in consequence of that the dipole moment of the molecule decreases from 9.65 to 8.82 Debye. The small decrease of dipole moment shows that the molecule exhibits smaller conductivity.

References

  1. Feng, X.Y., Z. Li, and J. Yang, 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, 2009. 113(52): p. 21911-21914.
  2. Yu, L.H., C.D. Zangmeister, and J.G. Kushmerick, Structural contributions to charge transport across Ni-octane dithiol multilayer junctions. Nano Lett, 2006. 6(11): p. 2515-9.
  3. Liu, H., N. Wang, J. Zhao, Y. Guo, X. Yin, Y.C. Boey Freddy, and H. Zhang, Length‐ Dependent Conductance of Molecular Wires and Contact Resistance in Metal–Molecule–Metal Junctions. Chem Phys Chem, 200, 9(10): p. 1416- 1424.
  4. Wang, Q., N. Evans, S.M. Zakeeruddin, I. Exnar, and M. Gratzel, Molecular wiring of insulators: charging and discharging electrode materials for high- energy lithium-ion batteries by molecular charge transport layers. J Am Chem Soc, 2007. 129(11): p. 3163-7.
  5. Bakale, G., W. Tauchert, and W.F. Schmidt, Electron transport in mixtures of liquid methane and ethane. The Journal of Chemical Physics, 1975. 63(10): p. 4470-4473.
  6. Nogueira, F., A. Castro, and M. Marques, A Tutorial on Density Functional Theory, in A Primer in Density Functional Theory, C. Fiolhais, F. Nogueira, and M. Marques, Editors. 2003, Springer Berlin / Heidelberg. p. 218-256.
  7. Frisch, M.J., G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, G.A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A.V. Marenich, J. Bloino, B.G. Janesko, R. Gomperts, B. Mennucci, H.P. Hratchian, J.V. Ortiz, A.F. Izmaylov, J.L. Sonnenberg, Williams, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V.G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M.J. Bearpark, J.J. Heyd, E.N. Brothers, K.N. Kudin, V.N. Staroverov, T.A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A.P. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, J.M. Millam, M. Klene, C. Adamo, R. Cammi, J.W. Ochterski, R.L. Martin, K. Morokuma, O. Farkas, J.B. Foresman, and D.J. Fox, Gaussian 16 Rev. B.01. 2016: Wallingford, CT.
  8. Lee, C., W. Yang, and R.G. Parr, Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Physical Review B, 1988. 37(2): p. 785-789.
  9. Wadt, W.R. and P.J. Hay, Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. The Journal of Chemical Physics, 1985. 82(1): p. 284-298.
  10. Bader, R., Atoms in Molecules: A Quantum Theory (International Series of Monographs on Chemistry). 1994: Clarendon Press.
  11. Bader, R.F.W., AIMPAC.
  12. Volkov, A., T. Koritsanszky, M. Chodkiewicz, and F. King Harry, On the basis‐ set dependence of local and integrated electron density properties: Application of a new computer program for quantum‐ chemical density analysis. Journal of Computational Chemistry,2008. 30(9): p. 1379-1391.
  13. Dennington, R., T.A. Keith, and J.M. Millam, GaussView Version 6. 2016, Wallingford, CT.
  14. Koritsanszky, T., P. Macchi, C. Gatti, L. Farrugia, P.R. Mallison, A. Volkov, and T. Richter, XD2006. A computer program package for multipole refinement and analysis of charge densities from diffraction data. 2006.
  15. O'Boyle Noel, M., L. Tenderholt Adam, and M. Langner Karol, cclib: A library for package‐ independent computational chemistry algorithms. Journal of Computational Chemistry, 2007. 29(5): p. 839-845.
  16. Burgi, T., Properties of the gold-sulphur interface: from self-assembled monolayers to clusters. Nanoscale, 2015. 7(38): p. 15553-15567.
  17. Tachibana, M., K. Yoshizawa, A. Ogawa, H. Fujimoto, and R. Hoffmann, Sulfur−Gold Orbital Interactions which Determine the Structure of Alkanethiolate/Au(111) Self-Assembled Monolayer Systems. The Journal of Physical Chemistry B, 2002. 106(49): p. 12727-12736.
  18. Saffarzadeh, A., F. Demir, and G. Kirczenow, Mechanism of the enhanced conductance of a molecular junction under tensile stress. Physical Review B, 2014. 89(4): p. 045431.
  19. Eickerling, G., R. Mastalerz, V. Herz, W. Scherer, H.-J. Himmel, and M. Reiher, Relativistic Effects on the Topology of the Electron Density. Journal of Chemical Theory and Computation, 2007. 3(6): p. 2182-2197.
  20. Jacobsen, H., Chemical bonding in view of electron charge density and kinetic energy density descriptors. Journal of Computational Chemistry, 2008. 30(7): p. 1093-1102.
  21. Saha, S., K. Roy Ram, and W. Ayers Paul, Are the Hirshfeld and Mulliken population analysis schemes consistent with chemical intuition? International Journal of Quantum Chemistry, 2008. 109(9): p. 1790-1806.
  22. Reed, A.E., R.B. Weinstock, and F. Weinhold, Natural population analysis. The Journal of Chemical Physics, 1985. 83(2): p. 735-746.
  23. Reecht, G., C. Lotze, D. Sysoiev, T. Huhn, and K.J. Franke, Visualizing the Role of Molecular Orbitals in Charge Transport through Individual Diarylethene Isomers. ACS Nano, 2016. 10(11): p. 10555-10562.
  24. McClean, I.P., N. Konofaos, and C.B. Thomas, Conductance technique measurements of the density of states between Si and ZnS grown by molecular beam epitaxy. Journal of Applied Physics, 1993. 74(1): p. 397-401.
  25. Politzer, P., P.R. Laurence, and K. Jayasuriya, Molecular electrostatic potentials: an effective tool for the elucidation of biochemical phenomena. Environmental Health Perspectives, 1985. 61: p. 191-202.
  26. Darancet, P., J.R. Widawsky, H.J. Choi, L. Venkataraman, and J.B. Neaton, Quantitative Current–Voltage Characteristics in Molecular Junctions from First Principles. Nano Letters, 2012. 12(12): p. 6250-6254.
  27. Chapter 2 - Electrochemical and Thermodynamic Fundamentals, in Membrane Science and Technology, H. Strathmann, Editor. 2004, Elsevier. p. 23-88.
  28. Kirtman, B., S. Bonness, A. Ramirez-Solis, B. Champagne, H. Matsumoto, and H. Sekino, Calculation of electric dipole (hyper)polarizabilities by long- range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers. The Journal of Chemical Physics, 2008. 128(11): p. 114108.

International Journal of Scientific Research in Science and Technology

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Published

2023-10-30

Issue

Volume 10, Issue 5, September-October-2023

Section

Research Articles

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How to Cite

[1]
S. Palanisamy, K. Selvaraju "The Electrical Conductivity of Methylene-Methyliminomethyl Formamidine Molecular Nanowire via DFT and QTAIM Theory" International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011,Volume 10, Issue 5, pp.174-188, September-October-2023. Available at doi : https://doi.org/10.32628/IJSRST52310532