Název: Spatially separated HOMO/LUMO at interface of polypyrrole physisorbed on oxidized nanodiamond facets
Autoři: Matunová, Petra ; Jirásek, Vít ; Rezek, Bohuslav
Typ dokumentu: Příspěvky z konference
Konference/Akce: NANOCON 2016. International Conference on Nanomaterials - Research and Application /8./, Brno (CZ), 20161019
Rok: 2017
Jazyk: eng
Abstrakt: Nanodiamond particles (NDs) have recently risen in popularity owing to their unique and perspective properties. Merging NDs with organic molecules, such as polypyrrole (PPy), into hybrid organic-semiconductor functional systems gives rise to potential applications in photovoltaics (PV), which is supported by prior experimentally observed charge transfer between bulk diamond and PPy. This work focuses on the most relevant (111) and (100) O-terminated ND facets with different coverage of surface terminating oxygens in ether, epoxide, ketone, and peroxide positions. We use density functional theory (DFT) computations employing B3LYP functional and 6-31G(d) basis set. Energetically the most favorable oxidized ND facets were further optimized with PPy in physisorbed configurations. Analysis of geometry, binding energy, HOMO-LUMO gap, and charge transfer was done on the relaxed PPy-ND structures. Multiple hydrogen bonds are formed between PPy amino groups and O atoms on ND surface.
Klíčová slova: charge transfer; density functional theory; diamond; naoparticules; polypyrrole
Číslo projektu: GA15-01809S (CEP)
Poskytovatel projektu: GA ČR
Zdrojový dokument: NANOCON 2016 8th International Conference on Nanomaterials - Research & Application. Conference proceedings, ISBN 978-80-87294-71-0
Poznámka: Související webová stránka: https://www.nanocon.eu/cz/sbornik-nanocon-2016/

Instituce: Fyzikální ústav AV ČR (web)
Informace o dostupnosti dokumentu: Dokument je dostupný v příslušném ústavu Akademie věd ČR.
Původní záznam: http://hdl.handle.net/11104/0274533

Trvalý odkaz NUŠL: http://www.nusl.cz/ntk/nusl-364672


Záznam je zařazen do těchto sbírek:
Věda a výzkum > AV ČR > Fyzikální ústav
Konferenční materiály > Příspěvky z konference