Atomic-Level Investigation of CHx and C2Hx Adsorption on β-SiC (111)‎ Surface for CVD Diamond Growth from DFT Calculations

Joint Authors

Sun, Fanghong
Chen, Naichao

Source

Journal of Nanomaterials

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