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Research on the Electronic Properties of Tyrosine Dipeptide Molecule: Evaluation of the First-principles Theory

  • STRUCTURE OF CHEMICAL COMPOUNDS, QUANTUM CHEMISTRY, SPECTROSCOPY
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Abstract

Tyrosine dipeptide (YY) nanotubes have recently been applied as functional elements of photoelectric sensors. Based on the first-principles, density functional theory (DFT) is used to calculate the electronic properties of YY molecules. It is found that YY molecules, similar to gallium nitride, silicon carbide and zinc oxide, present the electronic properties with a wide and direct band gap. Compared with the phenylalanine dipeptide (FF), the YY molecule has a lower band gap. YY has a variety of stable conformations, and the electronic properties of different conformations are different. According to the density of states and energy band of YY, the internal factors affecting its electronic properties are the functions of amino, carboxyl, hydroxyl and other functional groups of molecular structure. Adsorption of water molecules have a significant effect on the electronic properties of YY. When a few water molecules are adsorbed, the band gap of YY decrease. With the ratio of water molecules adsorption increasing, the band gap of different conformations of YY show different change. Through comparative and analysis, the band gap of linear folding boat-shaped water molecules adsorption conformational is the lowest, 2.946 eV, reduced by 0.517eV, and the adsorption ratio of YY to water molecules is 1 : 4, which is an external factor that affect the electronic properties of YY. Combined internal and external factors to explore the electronic properties of YY, the results have laid a good theoretical basis for the application of tyrosine nanomaterials.

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ACKNOWLEDGMENTS

The work was supported by Joint fund of Science & Technology Department of Liaoning Province and State Key Laboratory of Robotics, China (Grant no.: 2020-KF-22-11). The models were built and calculated using the resources of Fujian Supercomputing Center.

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Authors and Affiliations

  1. Department of Mechanics, School of Mechanical Engineering and Automation, University of Fuzhou, 350108, Fuzhou, P.R. China

    S. Wang & M. Li

  2. Fujian Key Laboratory of Medical Instrumentation and Pharmaceutical Technology, University of Fuzhou, 350108, Fuzhou, P.R. China

    M. Li

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Wang, S., Li, M. Research on the Electronic Properties of Tyrosine Dipeptide Molecule: Evaluation of the First-principles Theory. Russ. J. Phys. Chem. B 15 (Suppl 2), S181–S188 (2021). https://doi.org/10.1134/S1990793121100079

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