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
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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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
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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
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