Computational study of physisorption and chemisorption of polypyrrole on H-terminated (111) and (100) nanodiamond facets

0470585 - FZÚ 2017 RIV DE eng J - Journal Article
Matunová, Petra - Jirásek, Vít - Rezek, Bohuslav
Computational study of physisorption and chemisorption of polypyrrole on H-terminated (111) and (100) nanodiamond facets.
Physica Status Solidi A. Roč. 213, č. 10 (2016), 2672-2679. ISSN 1862-6300. E-ISSN 1862-6319
R&D Projects: GA ČR GA15-01809S
Institutional support: RVO:68378271
Keywords : density functional theory * nanodiamonds * nanoparticles * polypyrrole * charge transfer
Subject RIV: BM - Solid Matter Physics ; Magnetism
Impact factor: 1.775, year: 2016

Interaction of diamond with molecules is important for various applications. For instance, experimentally observed charge transfer between bulk diamond and polypyrrole (PPy) is promising for photovoltaics. Here we explore the interactions of PPy with surfaces of nanodiamonds (NDs) by density functional theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The most probable H-terminated 1 × 1 (111) and 2 × 1 (100) diamond surface facets are considered. Geometrical arrangement, binding energy (Eb), interaction energy (Eint), charge transfer (Δq) and HOMO-LUMO gap are calculated on geometrically relaxed structures of PPy on the ND facets in physisorbed or chemisorbed configuration. Energetically the most favourable is physisorption of PPy on NDs. For chemisorption, one-bond contact is more favourable than two-bond contact, with the most probable binding on (100) facet. Charge transfer of electrons (up to Δq = -0.11 e-) from PPy to diamond is observed for all the configurations in the dark. In some cases, the calculations reveal spatial separation of the HOMO and LUMO, which may be useful for photovoltaic applications.
Permanent Link: http://hdl.handle.net/11104/0268180