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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68407700:21230/16:00305650

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

BM - Fyzika pevných látek a magnetismus

OECD FORD obor

—

Projekt

<a href="/cs/project/GA15-01809S" target="_blank" >GA15-01809S: Studium funkcionalizovaných nanočástic diamantu pro konverzi energie</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2016

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physica Status Solidi. A

ISSN

1862-6300

e-ISSN

—

Svazek periodika

213

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

DE - Spolková republika Německo

Počet stran výsledku

8

Strana od-do

2672-2679

Kód UT WoS článku

000388321500019

EID výsledku v databázi Scopus

2-s2.0-84973320136