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The energetics of hydrogenic reactions at diamond surfaces calculated by a local spin-density functional theoretical method

Latham, CD, Heggie, MI, Jones, R and Briddon, PR (1994) The energetics of hydrogenic reactions at diamond surfaces calculated by a local spin-density functional theoretical method Diamond and Related Materials, 3 (11–12). pp. 1370-1374.

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Abstract

The energetics of reactions thought to be important in the growth of CVD diamond have been studied in detail by performing calculations based on the local spin-density functional theory. These reactions are: (i) the abstraction of a hydrogen atom from a (111) diamond surface creating a surface dangling bond, and (ii) the formation of reconstruction bonds on a diamond (100) surface by the removal of hydrogen molecules. The results of two benchmark calculations are also given, namely hydrogen abstraction from methane and hydrogen exchange with methane. The energetics of these reactions are found to be within 0.2 eV of the experimental values for barrier height and overall energy. Data for diamond are less well known, but where comparisons are possible the accuracy of calculations seems to be similar. For hydrogen abstraction by atomic hydrogen from a (111) surface the estimated barrier is slightly less than 0.4 eV and overall is energetically neutral.

Item Type: Article
Authors :
NameEmailORCID
Latham, CDchristopher.latham@surrey.ac.ukUNSPECIFIED
Heggie, MIm.heggie@surrey.ac.ukUNSPECIFIED
Jones, RUNSPECIFIEDUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Date : November 1994
Identification Number : https://doi.org/10.1016/0925-9635(94)90152-X
Related URLs :
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 12:37
Last Modified : 17 May 2017 12:37
URI: http://epubs.surrey.ac.uk/id/eprint/836081

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