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Amino-acid interactions with the Au(111) surface: adsorption, band alignment, and interfacial electronic coupling

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60076658%3A12310%2F21%3A43903205" target="_blank" >RIV/60076658:12310/21:43903205 - isvavai.cz</a>

  • Result on the web

    <a href="https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP00218J" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2021/CP/D1CP00218J</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1039/d1cp00218j" target="_blank" >10.1039/d1cp00218j</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Amino-acid interactions with the Au(111) surface: adsorption, band alignment, and interfacial electronic coupling

  • Original language description

    The charge transport properties of biological molecules like peptides and proteins are intensively studied for the great flexibility, redox-state variability, long-range efficiency, and biocompatibility of potential bioelectronic applications. Yet, the electronic interactions of biomolecules with solid metal surfaces, determining the conductivities of the biomolecular junctions, are hard to predict and usually unavailable. Here, we present accurate adsorption structures and energies, electronic band alignment, and interfacial electronic coupling data for all 20 natural amino acids computed using the DFT+sigma scheme based on the vdW-DF and OT-RSH functionals. For comparison, data obtained using the popular PBE functional are provided as well. Tryptophan, compared to other amino acids, is shown to be distinctly exceptional in terms of the electronic properties related to charge transport. Its high adsorption energy, frontier-orbital levels aligned relatively close to the Fermi energy of gold and strong interfacial electronic coupling make it an ideal candidate for facilitating charge transfer on such heterogeneous interfaces. Although the amino acids in peptides and proteins are affected by the structural interactions hindering their contact with the surface, knowledge of the single-molecule surface interactions is necessary for a detailed understanding of such structural effects and tuning of potential applications.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10403 - Physical chemistry

Result continuities

  • Project

    <a href="/en/project/GJ20-02067Y" target="_blank" >GJ20-02067Y: Electron transfer on electrified heterogeneous interfaces with redox metalloproteins</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2021

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Physical Chemistry Chemical Physics

  • ISSN

    1463-9076

  • e-ISSN

  • Volume of the periodical

    23

  • Issue of the periodical within the volume

    17

  • Country of publishing house

    GB - UNITED KINGDOM

  • Number of pages

    10

  • Pages from-to

    10257-10266

  • UT code for WoS article

    000643901100001

  • EID of the result in the Scopus database