Arrangement of Monofunctional Silane Molecules on Silica Surfaces: Influence of Alkyl Chain Length, Head-Group Charge, and Surface Coverage, from Molecular Dynamics Simulations, X-ray Photoelectron Spectroscopy, and Fourier Transform Infrared Spectroscopy

Autor: Vincent Jousseaume, Yann Chevolot, Solène Lecot, Christelle Yeromonahos, Thomas Gehin, Magali Phaner-Goutorbe, Antonin Lavigne, Claude Botella, Zihua Yang
Přispěvatelé: Institut des Nanotechnologies de Lyon (INL), École Centrale de Lyon (ECL), Université de Lyon-Université de Lyon-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-École Supérieure de Chimie Physique Électronique de Lyon (CPE)-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Commissariat à l'énergie atomique et aux énergies alternatives - Laboratoire d'Electronique et de Technologie de l'Information (CEA-LETI), Direction de Recherche Technologique (CEA) (DRT (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), INL - Chimie et Nanobiotechnologies (INL - C&N), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-École Centrale de Lyon (ECL), ANR-18-CE09-0006,PORIDG,Fonctionnalisation chimique du silicium nanoporeux pour le diagnostic de la septicémie(2018), Université de Lyon-École supérieure de Chimie Physique Electronique de Lyon (CPE)-Institut National des Sciences Appliquées de Lyon (INSA Lyon)
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Journal of Physical Chemistry C
Journal of Physical Chemistry C, 2020, 124 (37), pp.20125-20134. ⟨10.1021/acs.jpcc.0c05349⟩
Journal of Physical Chemistry C, American Chemical Society, 2020, 124 (37), pp.20125-20134. ⟨10.1021/acs.jpcc.0c05349⟩
ISSN: 1932-7447
1932-7455
DOI: 10.1021/acs.jpcc.0c05349⟩
Popis: International audience; Surface chemical functionalization is used in analytical tools to immobilize biomolecules that will capture a specific analyte and also to reduce the nonspecific adsorption. Silane monolayers are widely used to functionalize silica surfaces. Their interfacial properties are linked to the silane organization. Here, we study, by molecular dynamics simulations, the effects of silane molecule head-group charge, alkyl chain length, and surface coverage on the structure of silane monolayers. Four molecules are investigated: 3-aminopropyldimethylethoxysilane, n-propyldimethylmethoxysilane, octadecyldimethylmethoxysilane, and tert-butyl-11-(dimethylamino(dimethyl)silyl)undecanoate. The results suggest that, while long alkyl chains straighten out and adopt a more organized structure as surface coverage increases, the tilt angle of short chains is independent of surface coverage. Furthermore, in the case of long alkyl chains, a charged head-group seems to reduce the tilt angle to surface coverage dependence. The simulated alkyl chain tilt angles were qualitatively validated by infrared spectroscopy and X-ray photoelectron spectroscopy. Also, a hexagonal packing is observed in all of the monolayers but is more defined as surface coverage increases. The nematic order parameter suggests that this packing is governed by the parallel orientation of the first C–C bonds near the surface. So, even short alkyl chains, with a large tilt angle distribution, present a hexagonal packing.
Databáze: OpenAIRE
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