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Zwitterion l-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes

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Abstract

The study reported herein addressed the structure, adsorption energy and normal modes of zwitterion l-cysteine (Z-cys) adsorbed on the Au20 cluster by using density functional theory (DFT). It was found that four Z-cys are bound to the Au20 apexes preferentially through S atoms. Regarding normal modes, after adsorption of four Z-cys molecules, a more intense infrared (IR) peak is maintained around 1,631.4 cm−1 corresponding with a C=O stretching mode, but its intensity is enhanced approximately six times. The enhancement in the intensity of modes between 0 to 300 cm−1 is around 4.5 to 5.0 times for normal modes that involve O–C=O and C-S bending modes. Other two normal modes in the range from 300 to 3,500 cm−1 show enhancements of 6.0 and 7.4 times. In general, four peaks show major intensities and they are related with normal modes of carboxyl and NH3 groups of Z-cys.

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Acknowledgments

The author acknowledges the Consejo Nacional de Ciencia y Tecnología, the Departamento de Supercómputo of Universidad Nacional Autónoma de México, and the National Science Fundation (NSF) for support with grants DMR-1103730, “Alloys at the nanoscale: the case of nanoparticles second phase and PREM: NSF PREM Grant # DMR 0934218; “Oxide and metal nanoparticles—the interface between life sciences and physical sciences”

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  1. Department of Physics and Astronomy, University of Texas at San Antonio, One UTSA Circle, San Antonio, TX, 78249, USA

    Alfredo Tlahuice-Flores

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  1. Alfredo Tlahuice-Flores
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Correspondence to Alfredo Tlahuice-Flores.

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Tlahuice-Flores, A. Zwitterion l-cysteine adsorbed on the Au20 cluster: enhancement of infrared active normal modes. J Mol Model 19, 1937–1942 (2013). https://doi.org/10.1007/s00894-013-1763-6

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  • DOI: https://doi.org/10.1007/s00894-013-1763-6

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