abstract
The paper presents modeling and quantum-chemical calculations of polar and photoelectronic properties of helix-like peptide nanotubes (PNTs) based on dileucine (LL) and diisoleucine (II) with nanochannels filled with water molecules. Physical properties of LL-based PNTs are close to those of diphenylalnine (FF) PNTs, whereas II-based PNTs demonstrate lower polarization but higher band gap corresponding to the absorption in the UV-C region. Moreover, polarization of LL and II PNTs depends on the chirality of the individual dipeptides and is significantly higher for l-LL and l-II, similar to what is observed for FF PNTs. Water molecules in the internal cavity of PNTs weakly affect their polar properties, whereas noticeably change the HOMO and LUMO energy levels and reduce the bang gap.
keywords
DIPHENYLALANINE PEPTIDE NANOTUBES; PIEZOELECTRIC PROPERTIES; PHYSICAL-PROPERTIES
subject category
Materials Science; Physics
authors
Bystrov, VS; Paramonova, EV; Kovrigina, CA; Ledeneva, OR; Belova, EV; Zelenovskii, PS; Kopyl, SA; Kholkin, AL; Fridkin, VM
our authors
Groups
G2 - Photonic, Electronic and Magnetic Materials
G3 - Electrochemical Materials, Interfaces and Coatings
Projects
CICECO - Aveiro Institute of Materials (UIDB/50011/2020)
CICECO - Aveiro Institute of Materials (UIDP/50011/2020)
Associated Laboratory CICECO-Aveiro Institute of Materials (LA/P/0006/2020)
Collaboratory for Emerging Technologies, CoLab (EMERGING TECHNOLOGIES)
acknowledgements
This work was developed within the scope of the project CICECO-Aveiro Institute of Materials, UIDB/50011/2020, UIDP/50011/2020 and LA/P/0006/2020, financed by national funds through the FCT/MEC (PIDDAC). Part of this work was funded by national funds (OE), through FCT- Fundacao para a Ciencia e a Tecnologia, I.P., in the scope of the framework contract foreseen in the numbers 4, 5, and 6 of the article 23, of the Decree-Law 57/2016, of August 29, changed by Law 57/2017, of July 19. PZ and AK were supported by FCT through the project "Photomultiferro" - PTDC/CTM-CTM/4044/2020.