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

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68378271%3A_____%2F16%3A00470585" target="_blank" >RIV/68378271:_____/16:00470585 - isvavai.cz</a>
Alternative codes found
RIV/68407700:21230/16:00305650
Result on the web
<a href="http://dx.doi.org/10.1002/pssa.201600228" target="_blank" >http://dx.doi.org/10.1002/pssa.201600228</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/pssa.201600228" target="_blank" >10.1002/pssa.201600228</a>

Result language
angličtina
Original language name
Computational study of physisorption and chemisorption of polypyrrole on H-terminated (111) and (100) nanodiamond facets
Original language description
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.
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
BM - Solid-state physics and magnetism
OECD FORD branch
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Project
<a href="/en/project/GA15-01809S" target="_blank" >GA15-01809S: Study of surface-functionalized diamond nanoparticles for energy conversion</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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