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Reaction Of Diamond Surfaces With Halogen-Containing Species

Published online by Cambridge University Press:  10 February 2011

K. Larsson
K. Larsson*
Affiliation:
Uppsala University, Insitute of Chemistry, Uppsala, Sweden;
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Abstract

An energetic and structural comparison has been made concerning adsorption processes on a diamond (111) surface from a hydrogen (H)-, halogen (X)- or H/X-carrying carbon precursors. The halogens X examined were F, Cl and Br. The quantum mechanical methods used in the investigation were the ab initio MO method as well as the LDA method. F, Cl, and H, were all shown to be able to sustain the sp3 structural configuration of the surface carbon atoms. For Br large sterical hindrances were induced and the diamond (111) surface could not be stabilized. The calculated adsorption energy of CF3 to a H-terminated diamond (111) surface was found to be numerically the largest one (489 kJ/mol on the MP2 level of theory) in comparison to the other adsorption processes studied in the present investigation. It was, in particular, much larger than the corresponding adsorption energy of CH3 (418 kJ/mol). The calculated adsorption energies do support the initial step in the growth process (adsorption) to be energetically more favourable for systems incorporating a mixture of halogen and hydrogen in the growth vapor than for corresponding systems involving unmixed halogen or hydrogen in the carbon containing precursor.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 416: Symposium DD – Diamond for Electronic Applications , 1995 , 287
Copyright
Copyright © Materials Research Society 1996

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References

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