Abstract
Molecular electronics focuses on shrinking the electronic circuit with functional single-molecular devices. Molecular logic circuits have the potential to replace conventional semiconductor logic circuits very shortly. This emerging field aims at investigating molecules with exciting properties and discovering strategies to acquire reliable and replicable contacts between the molecular backbone and the nanoelectrodes. Here, molecular structure and vibrational spectroscopic studies of 1,4-benzene diamine (BDA) with palladium nanoelectrode have been investigated as a molecular electronic switch using the density functional theory (DFT) and Hartree–Fock (HF) method with BPV86 (Becke Perdew 1983 functional modified by Vosko) and basis set Stuttgart/Dresden (SDD). The noticed vibrational spectra and frontier molecular orbitals have been resolved and analyzed in detail for the comparison of both the OFF and ON state of electrical conductivity. This paper provides salient information regarding enhancing the conductivity of benzene-based single-molecular switches with metal nanoelectrodes by maintaining the stability and switching property. The current flow in 1,4-benzene diamine with the palladium nanoelectrode has been analyzed using theoretical simulations and it is extensively reconcilable with the recent experimental results.
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References
M. Nasrollahzadeh, S. Sajadi, M. Sajjadi, Z. Issaabadi, An introduction to nanotechnology. Interface Sci. Technol. 1(28), 1–27 (2019)
D.W. Chang, H.J. Choi, J.B. Baek, Wet-chemical nitrogen-doping of graphene nanoplatelets as electrocatalysts for the oxygen reduction reaction. J. Mater. Chem. A 3(14), 7659–7665 (2015)
T. Masateru, Paving the way to single-molecule chemistry through molecular electronics . Phys. Chem. Chem. Phys. 21(19), 9641–9650 (2019)
M. Bravo-Sanchez, T.J. Simmons, M.A. Vidal, Liquid crystal behavior of single wall carbon nanotubes. Carbon 48(12), 3531–3542 (2010)
S. Devisree, A. Kumar, R.T. Koyadeen, A methodology to simulate and analyse molecules as molecular switches. Int. J. Simul.-Syst. Sci. Technol. 17, 22–31 (2016)
J.M. Tour, Molecular electronics. Synthesis and testing of components. Acc. Chem. Res 33(11), 791–804 (2000)
D. Xiang, X. Wang, C. Jia, T. Lee, X. Guo, Molecular-scale electronics: from concept to function. Chem. Rev. 116(7), 4318–4440 (2016)
Y. Sugita, A. Taninaka, S. Yoshida, O. Takeuchi, H. Shigekawa, The effect of nitrogen lone-pair interaction on the conduction in a single-molecule junction with amine-Au bonding. Sci. Rep. 8(1), 1–8 (2018)
M. Kiguchi, S. Fujii, Governing the metal–molecule interface: towards new functionality in single-molecule junctions. Bull. Chem. Soc. Jpn. 90(1), 1–11 (2017)
Z. Zhang, H.J. Guo, Transferability of coarse-grained force field for n CB liquid crystal systems. J. Phys. Chem. B 118(17), 4647–4660 (2014)
M.V. Gorkunov, M.A. Osipov, A. Kocot, J.K. Vij, Molecular model of biaxial ordering in nematic liquid crystals composed of flat molecules with four mesogenic groups. Phys. Rev. E 81(6), 061702 (2010)
K.T. Rafsa, K. Anand, R. Abdul, H.G. Vilas, Theoretical investigation of design methodology, optimized molecular geometries, and electronic properties of benzene-based single molecular switch with metal nanoelectrodes. J. Nanomater. 6260735 (2020).
S. Singh, H. Singh, T. Karthick, P. Tandon, D.H. Dethe, R.D. Erande, Conformational study and vibrational spectroscopic (FT-IR and FT-Raman) analysis of an alkaloid–borreverine derivative. Anal. Sci. 33(1), 99–104 (2017)
W. Koch, M.C. Holthansen, A Chemist’s Guide to Density Functional Theory, 2nd edn. (Wiley-VCH, Weinheim, 2001)
M.J.E.A. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. Petersson, H. Nakatsuji, Gaussian 09, Revision d. 01, vol. 201 (Gaussian. Inc., Wallingford CT, 2009)
G. Keresztury, J.M. Chalmers, P.R. Griffith, Raman Spectroscopy Theory in Handbook of Vibrational Spectroscopy, vol. 1 (Wiley & Sons Ltd., New York, 2002)
J.B. Foresman, A. Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian Inc, Pittsburg, USA, 1996).
R. Walesa, T. Kupka, M.A. Broda, Density functional theory (DFT) prediction of structural and spectroscopic parameters of cytosine using harmonic and anharmonic approximations . Struct. Chem. 26(4), 1083–1093 (2015)
V. Krishnakumar, R.J. Xavier, Normal coordinate analysis of 2-mercapto and 4, 6-dihydroxy-2-mercapto pyrimidines. Indian J. Pure Appl. Phys. 41, 597–601 (2003)
S. Seshadri, M.P. Rasheed, R. Sangeetha, Vibrational spectroscopic (FT-IR and FT-Raman) studies, HOMO LUMO analysis and electrostatic potential surface of 2-amino-4, 5-dimethyl-3-furancarbonitrile. IOSR J. Appl. Chem. 15, 87–100 (2015)
V. Nagarajan, R. Chandiramouli, First-principles studies on electronic properties of Oligo-p-phenylene molecular device. Solid State Commun. 269, 50–57 (2018)
R.P. Kaur, R. Preet, R.S. Sawhney, D. Engles, Quantum tunneling through aromatic molecular junctions for molecular devices: a review. Chin. J. Phys. 56(5), 2226–2234 (2018)
P.L. Praveen, D.P. Ojha, Photosensitivity, substituent and solvent-induced shifts in UV-visible absorption bands of naphthyl-ester liquid crystals: a comparative theoretical approach. Liq. Cryst. 41(6), 872–882 (2014)
W.R. Yan, X. Jin, S.Y. Guan, X.G. Zhang, R. Pang, Z.Q. Tian, D.Y. Wu, B.W. Mao, Theoretical study of quantum conductance of conjugated and nonconjugated molecular wire junctions. J. Phys. Chem. C 120(22), 11820–11830 (2016)
M.A. Abbas, F.H. Hanoon, L.F. Al-Badry, Possibility designing XNOR and NAND molecular logic gates by using single benzene ring. Solid State Commun. 263, 42–49 (2017)
V.M. Geskin, C. Lamber, J.L. Bredas, Origin of high second-and third-order nonlinear optical response in ammonio/borato diphenylpolyene zwitterions: the remarkable role of polarized aromatic groups. J. Am. Chem. Soc. 125(50), 15651–15658 (2003)
D.A. Kleinman, Nonlinear dielectric polarization in optical media. Phys. Rev. 126(6), 1977 (1962)
S. Prasad, D.P. Ojha, Optimized molecular geometries, vibrational spectra, and frontier molecular orbital of fluorinated liquid crystals-a comparative quantum chemical calculations. Mol. Cryst. Liq. Cryst. 669(1), 12–26 (2018)
V. Mukherjee, T. Yadav, Conformational study of neutral histamine monomer and their vibrational spectra. Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 165, 167–175 (2016)
S. Prasad, D.P. Ojha, Molecular structure, vibrational spectroscopic and chemical reactivity of nematogenic pn-alkylbenzoic acids: a comparative computational analysis. Mol. Cryst. Liq. Cryst. 665(1), 52–63 (2018)
S. Prasad, D.P. Ojha, Study of group charges, molecular conformations, and electrochemical properties of nematogens: a DFT approach. Am. J. Mater. Sci. 7(2), 41–45 (2017)
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Koyadeen, T.R., Rajak, A.R.A., Gaidhane, V.H. (2022). Optimized Molecular Structure, Vibrational Spectra, and Frontier Molecular Orbitals of 1,4-Benzene Diamine with Palladium Electrodes as a Molecular Switch—A Computational Analysis. In: Thakkar, F., Saha, G., Shahnaz, C., Hu, YC. (eds) Proceedings of the International e-Conference on Intelligent Systems and Signal Processing. Advances in Intelligent Systems and Computing, vol 1370. Springer, Singapore. https://doi.org/10.1007/978-981-16-2123-9_35
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