Surface chemistry of CVD diamond: linking the nanoscale and mesoscale modelling hierarchies

I. I. Oleinik; D. G. Pettifor; A. P. Sutton; C. C. Battaile; D. J. Srolovitz; J. E. Butler

doi:10.1557/proc-538-275

Author(s)

I. I. Oleinik
D. G. Pettifor
A. P. Sutton
C. C. Battaile
J. E. Butler

Detail(s)

Original language	English
Pages (from-to)	275-284
Journal / Publication	Materials Research Society Symposium - Proceedings
Volume	538
Publication status	Published - 1998
Externally published	Yes

Conference

Title	Proceedings of the 1998 MRS Fall Meeting - The Symposium 'Advanced Catalytic Materials-1998'
City	Boston, MA, USA
Period	30 November - 3 December 1998

Link(s)

DOI	DOI https://doi.org/10.1557/proc-538-275 Final Published version
	Check@CityULib
Link to Scopus	https://www.scopus.com/record/display.uri?eid=2-s2.0-0032591776&origin=recordpage
Permanent Link	https://scholars.cityu.edu.hk/en/publications/publication(8412c987-90db-4053-9752-ede6ba1a69cc).html

Abstract

The β-scission growth mechanism at the diamond (100)(2×1) surface is studied by a combination of nanoscale ab-initio LDA/GGA and semiempirical tight-binding techniques to provide the necessary input into the mesoscale variable time step Kinetic Monte-Carlo (KMC) simulations of CVD diamond growth. The reaction path of the beta-scission reaction is critically examined and the activation barrier of the reverse etching of the methylene adsorbate is deduced. Our quantum mechanical calculations support a previous semiempirical PM3 study confirming that the molecular mechanics values for the enthalpy of the reaction are a factor of 2 wrong. This conclusion provides strong support for the preferential etching mechanism introduced into KMC to predict experimentally measured growth rates.

Citation Format(s)

[ RIS ] [ BibTeX ]

Surface chemistry of CVD diamond: linking the nanoscale and mesoscale modelling hierarchies. / Oleinik, I. I.; Pettifor, D. G.; Sutton, A. P. et al.
In: Materials Research Society Symposium - Proceedings, Vol. 538, 1998, p. 275-284.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review

Oleinik, II, Pettifor, DG, Sutton, AP, Battaile, CC, Srolovitz, DJ & Butler, JE 1998, 'Surface chemistry of CVD diamond: linking the nanoscale and mesoscale modelling hierarchies', Materials Research Society Symposium - Proceedings, vol. 538, pp. 275-284. https://doi.org/10.1557/proc-538-275

Oleinik, I. I., Pettifor, D. G., Sutton, A. P., Battaile, C. C., Srolovitz, D. J., & Butler, J. E. (1998). Surface chemistry of CVD diamond: linking the nanoscale and mesoscale modelling hierarchies. Materials Research Society Symposium - Proceedings, 538, 275-284. https://doi.org/10.1557/proc-538-275

Oleinik II, Pettifor DG, Sutton AP, Battaile CC, Srolovitz DJ, Butler JE. Surface chemistry of CVD diamond: linking the nanoscale and mesoscale modelling hierarchies. Materials Research Society Symposium - Proceedings. 1998;538:275-284. doi: 10.1557/proc-538-275

Oleinik, I. I. ; Pettifor, D. G. ; Sutton, A. P. et al. / Surface chemistry of CVD diamond : linking the nanoscale and mesoscale modelling hierarchies. In: Materials Research Society Symposium - Proceedings. 1998 ; Vol. 538. pp. 275-284.