First-Principles Analysis of Dissociative Absorption of HF Molecule at SiC Surface Step Edge

Kouji Inagaki; Bui Van Pho; Kazuto Yamauchi; Yoshitada Morikawa

doi:10.4028/www.scientific.net/MSF.717-720.581

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HomeMaterials Science ForumMaterials Science Forum Vols. 717-720First-Principles Analysis of Dissociative...

First-Principles Analysis of Dissociative Absorption of HF Molecule at SiC Surface Step Edge

Abstract:

It has been reported that SiC surface can be etched off in a concentrated aqueous solution of hydrogen fluoride with making contacts with Pt plate catalyst, named Catalyst-referred Etching (CARE) [1]. In this report, we present first-principles molecular-dynamic simulations on the initial stage of the etching process. Reaction barrier heights of dissociative absorption reactions of hydrogen fluoride molecule breaking into back-bonds at step edge of 3C-SiC(111) are analyzed.

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Silicon Carbide and Related Materials 2011

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Periodical:

Materials Science Forum (Volumes 717-720)

Pages:

581-584

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.717-720.581

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Online since:

May 2012

Authors:

Kouji Inagaki, Bui Van Pho, Kazuto Yamauchi, Yoshitada Morikawa

Keywords:

Catalyst-Referred Etching, Dissociative Absorption, First-Principle Calculations, Hydrogen Fluoride, Reaction Barrier

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