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Atomic-Level Investigation of CHx and C2Hx Adsorption on β-SiC (111) Surface for CVD Diamond Growth from DFT Calculations
Joint Authors
Source
Issue
Vol. 2011, Issue 2011 (31 Dec. 2011), pp.1-6, 6 p.
Publisher
Hindawi Publishing Corporation
Publication Date
2010-08-11
Country of Publication
Egypt
No. of Pages
6
Main Subjects
Engineering Sciences and Information Technology
Chemistry
Civil Engineering
Abstract EN
The focus of this paper is on the adsorption of unsaturated hydrocarbon molecules on β-SiC (111) surfaces during diamond film growth.
The CHx and C2Hx molecules have been investigated to obtain a specific insight into absorbing diamond processes on the atomic scale.
Structural and electronic properties of CHx and C2Hx adsorption on the Si- and C-terminated surfaces have been studied by first-principles calculations based on density functional theory (DFT).
From the calculated energetics and geometries, we find that C2Hx adsorption on the Si-terminated surfaces has six possible surface reconstructions.
For the C-terminated surface, there exist eight possible surface reconstructions.
Five surface reconstructions, including CH2 adsorption on the Si- and C-terminated surface, CH–CH2 and CH=CH2 adsorption on the C-terminated surface, and C2H5 adsorption on the Si-terminated surface, have the largest hydrogen adsorption energies and more stability of surface reconstructions.
Calculations demonstrate that the Si-terminated surface is energetically more favorable for fabricating CVD diamond coatings than the C-terminated surface.
American Psychological Association (APA)
Chen, Naichao& Sun, Fanghong. 2010. Atomic-Level Investigation of CHx and C2Hx Adsorption on β-SiC (111) Surface for CVD Diamond Growth from DFT Calculations. Journal of Nanomaterials،Vol. 2011, no. 2011, pp.1-6.
https://search.emarefa.net/detail/BIM-507384
Modern Language Association (MLA)
Chen, Naichao& Sun, Fanghong. Atomic-Level Investigation of CHx and C2Hx Adsorption on β-SiC (111) Surface for CVD Diamond Growth from DFT Calculations. Journal of Nanomaterials No. 2011 (2011), pp.1-6.
https://search.emarefa.net/detail/BIM-507384
American Medical Association (AMA)
Chen, Naichao& Sun, Fanghong. Atomic-Level Investigation of CHx and C2Hx Adsorption on β-SiC (111) Surface for CVD Diamond Growth from DFT Calculations. Journal of Nanomaterials. 2010. Vol. 2011, no. 2011, pp.1-6.
https://search.emarefa.net/detail/BIM-507384
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references
Record ID
BIM-507384