Templating Effect of Graphene/Graphene Oxide on the Self-Organization of Conducting Polymers

Haciefendioglu T., Özdemir E., YILDIRIM E.

ChemPhysChem, 2025 (SCI-Expanded, Scopus) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2025
  • Doi Numarası: 10.1002/cphc.202500185
  • Dergi Adı: ChemPhysChem
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, PASCAL, Biotechnology Research Abstracts, Chemical Abstracts Core, Chimica, Compendex, EMBASE, INSPEC, MEDLINE
  • Anahtar Kelimeler: conducting polymers, graphene/graphene oxides, self-alignment, self-layering, self-organization
  • Orta Doğu Teknik Üniversitesi Adresli: Evet

Özet

A comprehensive study for the self-organization of conducting polymers (CPs) on graphene (Gr) and graphene oxide (GrO) surfaces is conducted through molecular dynamics (MD) simulations. Poly(3,4-ethylenedioxythiophene) (PEDOT), polythiophene (PTH), polypyrrole (PPY), and two different donor-acceptor type CPs are studied on the Gr/GrO surfaces. Self-organization of the CP chains is elucidated in different studies: self-organization of the CPs on periodic Gr/GrO surfaces at small and large scales and layer formation driven by self-organization on Gr/GrO surfaces with alternating oxygen-to-carbon atom ratios. During the adsorption of CPs, enhancement in the π-stacking of polymer chains is observed at the Gr/GrO interface, affecting further chain organizations layer by layer. Concentration and density profiles and radial distribution function (RDF) analysis of the MD simulations are used to explain self-organization of chains, quantitatively. More surface coverage and better chain packing are obtained with less oxidized GrO surfaces due to weak interfacial interaction with CPs formed via π–π stacking, van der Waals forces, and hydrophobic interactions at the interface, which may result in high chain mobility at the interface.