In-plane X-ray diffraction profiles from organosilane monolayer/SiO 2 models

Hideaki Yamamoto; Takanobu Watanabe; Iwao Ohdomari

doi:10.1143/APEX.1.105002

In-plane X-ray diffraction profiles from organosilane monolayer/SiO ₂ models

Hideaki Yamamoto, Takanobu Watanabe, Iwao Ohdomari

Research output: Contribution to journal › Article › peer-review

Abstract

The effect of siloxane bonding topology on in-plane X-ray diffraction (XRD) profiles of octadecylsilane self-assembled monolayers (SAMs) on SiO₂ was investigated by large-scale atomistic simulation. Equilibrium structures of the octadecylsilane SAM/SiO₂ systems were obtained by Metropolis Monte Carlo simulations, sampling SAM/SiO₂ structures with different interfacial bonding topologies. Lateral ordering of the octadecylsilane molecules was evaluated by calculating in-plane XRD profiles from the structural models. Analyses of the diffraction profiles revealed that molecules retain a hexagonal order at thermal equilibrium and that the structural order decreases as the number of siloxane bonds increases at the SAM/SiO₂ interface.

Original language	English
Pages (from-to)	1050021-1050023
Number of pages	3
Journal	Applied Physics Express
Volume	1
Issue number	10
DOIs	https://doi.org/10.1143/APEX.1.105002
Publication status	Published - 2008 Oct 1
Externally published	Yes

ASJC Scopus subject areas

Engineering(all)
Physics and Astronomy(all)

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title = "In-plane X-ray diffraction profiles from organosilane monolayer/SiO 2 models",

abstract = "The effect of siloxane bonding topology on in-plane X-ray diffraction (XRD) profiles of octadecylsilane self-assembled monolayers (SAMs) on SiO2 was investigated by large-scale atomistic simulation. Equilibrium structures of the octadecylsilane SAM/SiO2 systems were obtained by Metropolis Monte Carlo simulations, sampling SAM/SiO2 structures with different interfacial bonding topologies. Lateral ordering of the octadecylsilane molecules was evaluated by calculating in-plane XRD profiles from the structural models. Analyses of the diffraction profiles revealed that molecules retain a hexagonal order at thermal equilibrium and that the structural order decreases as the number of siloxane bonds increases at the SAM/SiO2 interface.",

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AU - Ohdomari, Iwao

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N2 - The effect of siloxane bonding topology on in-plane X-ray diffraction (XRD) profiles of octadecylsilane self-assembled monolayers (SAMs) on SiO2 was investigated by large-scale atomistic simulation. Equilibrium structures of the octadecylsilane SAM/SiO2 systems were obtained by Metropolis Monte Carlo simulations, sampling SAM/SiO2 structures with different interfacial bonding topologies. Lateral ordering of the octadecylsilane molecules was evaluated by calculating in-plane XRD profiles from the structural models. Analyses of the diffraction profiles revealed that molecules retain a hexagonal order at thermal equilibrium and that the structural order decreases as the number of siloxane bonds increases at the SAM/SiO2 interface.

AB - The effect of siloxane bonding topology on in-plane X-ray diffraction (XRD) profiles of octadecylsilane self-assembled monolayers (SAMs) on SiO2 was investigated by large-scale atomistic simulation. Equilibrium structures of the octadecylsilane SAM/SiO2 systems were obtained by Metropolis Monte Carlo simulations, sampling SAM/SiO2 structures with different interfacial bonding topologies. Lateral ordering of the octadecylsilane molecules was evaluated by calculating in-plane XRD profiles from the structural models. Analyses of the diffraction profiles revealed that molecules retain a hexagonal order at thermal equilibrium and that the structural order decreases as the number of siloxane bonds increases at the SAM/SiO2 interface.

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In-plane X-ray diffraction profiles from organosilane monolayer/SiO ₂ models

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