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Download Hi-Res ImageDownload to MS-PowerPointCite This:J. Phys. Chem. C 2021, 125, 49, 27314-27322
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Cysteine Adsorption on Twisted-Bilayer Graphene

  • Francisco Hidalgo
    Francisco Hidalgo
    Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco - Av. San Pablo 180, Ciudad de México C.P. 02200, México
    Instituto de Física, Universidad Nacional Autónoma de México, Ciudad de México C. P. 04510, México
    More by Francisco Hidalgo
    Orcidhttps://orcid.org/0000-0003-1987-6478
  • , 
  • Alberto Rubio-Ponce
    Alberto Rubio-Ponce
    Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco - Av. San Pablo 180, Ciudad de México C.P. 02200, México
    More by Alberto Rubio-Ponce
  • , and 
  • Cecilia Noguez*
    Cecilia Noguez
    Instituto de Física, Universidad Nacional Autónoma de México, Ciudad de México C. P. 04510, México
    *E-mail: [email protected]
    More by Cecilia Noguez
    Orcidhttps://orcid.org/0000-0003-2044-156X
Cite this: J. Phys. Chem. C 2021, 125, 49, 27314–27322
Publication Date (Web):December 1, 2021
https://doi.org/10.1021/acs.jpcc.1c08649
Copyright © 2021 American Chemical Society
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    Abstract

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    Using density functional theory, we study the adsorption of cysteine molecules on the monolayer, AB bilayer, and bilayer graphene with β = 32.20°, 27.79°, and 5.08° as twist-angles. Considering that the adsorption takes place through three sites defined by the three functional groups of cysteine, that is, amine, thiol, and carbonyl, over graphene, we find that adsorption energies are larger than kBT at room temperature, while the electronic properties of graphene structures remain unaffected. Also, we discussed the influence of the moiré pattern on molecule adsorption by analyzing two different regions associated with AA and AB stacking. Our results show that the adsorption energies depend on the staking region, therefore, on the twist-angle, confirming that the latter parameter can be used to tune cysteine adsorption. Besides, we discussed the feasibility of twisted-bilayer graphene as enantioselector substrate, comparing the results of l- and d-cysteine enantiomers.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpcc.1c08649.

    • Moiré patterns of twisted-bilayers (Figure SI1) and the HAE configurations of l- and d-cys adsorbed on (3,1) (Figure SI2), (5,2) (Figure SI3), and (7,6) twisted-bilayer graphene (Figure SI4) (PDF)

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    Cited By

    This article is cited by 2 publications.

    1. Qingsong Cheng, Hebing Pei, Qian Ma, Ruibin Guo, Nijuan Liu, Zunli Mo. Chiral graphene materials for enantiomer separation. Chemical Engineering Journal 2023, 452 , 139499. https://doi.org/10.1016/j.cej.2022.139499
    2. Francisco Sánchez-Ochoa, Alberto Rubio-Ponce, Florentino López-Urías. Pressure-induced reentrant Dirac semimetallic phases in twisted bilayer graphene. Physical Review B 2023, 107 (4) https://doi.org/10.1103/PhysRevB.107.045414
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