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First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device

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Abstract

To search for a high sensitivity sensor for cysteine, we investigated the adsorption of cysteine on intrinsic and Au-doped graphene sheets using density functional theory calculations. Binding energy is primarily determined by the type of atom which is closer to the adsorbed sheet. Compared with intrinsic graphene, Au-doped graphene system has higher binding energy value and shorter connecting distance, in which strong Au-S, Au-N and Au-O chemical bond interaction play the key role for stability. Furthermore, the density of states results show orbital hybridization between cysteine and Au-doped graphene sheet, but slight hybridization between the cysteine molecule and intrinsic graphene sheet. Large charge transfers exist in Au-doped graphene-cysteine system. The results of DOS and charge transfer calculations suppose that the electronic properties of graphene can be tuned by the adsorption site of cysteine. Therefore, graphene and Au-doped graphene system both possess sensing ability, except that Au-doped graphene is a better sensor for cysteine than intrinsic graphene.

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Acknowledgments

This research was financially supported by International Cooperation Program of Shanxi Province (Grant No. 2007081029, 2009081046), the National Natural Science Foundation of China (Grant No. 20671068, 50874079), and the Natural Science Foundation of Shanxi Province (Grant No. 2009021026).

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Authors and Affiliations

  1. Key Laboratory of Interface Science and Engineering in Advanced Materials, Ministry of Education, Taiyuan University of Technology, Taiyuan, 030024, People’s Republic of China

    Zhuxia Zhang, Husheng Jia, Fei Ma, Peide Han, Xuguang Liu & Bingshe Xu

  2. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, People’s Republic of China

    Zhuxia Zhang, Husheng Jia, Fei Ma, Peide Han & Bingshe Xu

  3. College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan, 030024, People’s Republic of China

    Xuguang Liu

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  1. Zhuxia Zhang
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  2. Husheng Jia
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  3. Fei Ma
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  4. Peide Han
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  5. Xuguang Liu
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Correspondence to Bingshe Xu.

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Zhang, Z., Jia, H., Ma, F. et al. First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device. J Mol Model 17, 649–655 (2011). https://doi.org/10.1007/s00894-010-0760-2

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  • DOI: https://doi.org/10.1007/s00894-010-0760-2

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