Hostname: page-component-745bb68f8f-cphqk Total loading time: 0 Render date: 2025-01-27T02:27:46.306Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab Initio Quantum Chemical Studies of Hydrogen and Halogen Migration on the Diamond (110) Surface

Published online by Cambridge University Press:  15 February 2011

M. S. Melnik ,
D. G. Goodwin  and
W. A. Goddard III
M. S. Melnik
Affiliation:
Division of Engineering and Applied Science (104–44) Materials and Molecular Simulation Center, Beekman Institute (139–74), California Institute of Technology, Pasadena, CA91125
D. G. Goodwin
Affiliation:
Division of Engineering and Applied Science (104–44)
W. A. Goddard III
Affiliation:
Materials and Molecular Simulation Center, Beekman Institute (139–74), California Institute of Technology, Pasadena, CA91125
Get access

Abstract

Activation energies for the migrations of H, F, and Cl on the diamond C(110) surface are calculated by quantum chemical methods using hydrocarbon cluster Models. The calculations include extensive basis sets with Many-body effects at the level of single and double excitations from Hartree-Fock and Complete-Active-Space wavefunctions. The calculated activation barriers for the (1,2) and (1,3) Migrations indicate that such migrations are too slow to compete with gas-surface reactions during chemical-vapor deposition of diamond. However, the (1,4) migrations of both H and Cl are calculated to be sufficiently fast to compete with gas-surface reactions under typical diamond growth conditions.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 317: Symposium B – Mechanisms of Thin Film Evolution , 1993 , 349
Copyright
Copyright © Materials Research Society 1994

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

[1] Patterson, D. E., Bai, B. J., Chu, C. J., Hauge, R. H., and Margrave, J. L., Proc. 2nd Intl. Conf. New Diamond Sci. Tech., edited by Messier, R., Glass, J. T., Butler, J. E., and Roy, R. (Materials Research Society, Pittsburgh, PA, 1991), pp. 433–438.Google Scholar
Also Bai, B. J., Chu, C. J., Patterson, D. E., Hauge, R. H., and Margrave, J. L., J. Mater. Res. 8, 233 (1993).Google Scholar
[2] Belton, D. N. and Harris, S. J., J. Chem. Phys. 96, 2371 (1992).Google Scholar
[3] Mehandru, S. P. and Anderson, A. B., Surf. Sci. 248 (3), 369 (1991).Google Scholar
[4] Chu, C. J., D'Evelyn, M. P., Hauge, R. H., J. Appl. Phys., 70 (3), 1695 (1991).Google Scholar
Geis, M. W., Diamond, Silicon Carbide and Related Wide Bandgap Semiconductors, edited by Glass, J. T., Messier, R., and Fujimori, N. (Materials Research Society, 1990), pp. 15–22.Google Scholar
[5] CRC Handbook of Chemistry and Physics, Weast, R. C., Astle, M. J., and Beyer, W. H.., eds., (CRC Press, Inc., 66 edition, 1985), p. F–165.Google Scholar
[6] The carbon triple-zeta basis set consisted of a diffuse s function, exponent 0.0474, and a diffuse p function, exponent 0.0365, in addition to a double-zeta (9s5p) /[3s2p] contraction from Dunning, T. H., J. Chem. Phys., 53, 2823 (1970). The carbon polarization function was d-type with an exponent of 0.75.CrossRefGoogle Scholar
[7] The exponents for the hydrogen triple-zeta basis set were taken from the (6s) set of Table V of Huzinaga, S., J. Chem. Phys., 42, 1293 (1965). The four smallest coefficients were also taken from this reference. The coefficients for the two most diffuse functions were 1.0 each. Thus the hydrogen triple-zeta basis set consisted of a (6s)/[3s] contraction. The hydrogen polarization function was p-type with an exponent of 0.6.Google Scholar
[8] The fluorine triple-zeta basis set was the (11s7p)/[5s3p] contraction from Huzinaga, S., Sakai, Y., J. Chem. Phys., 50, 1371 (1969).Google Scholar
The exponent for the fluorine (Id) polarization function was taken from Dunning, T. H., J. Chem. Phys., 90, 1007 (1989).Google Scholar
The chlorine triple-zeta basis set was the (12s9p)/[6s5p] contraction from McLean, A. D., Chandler, G. S., J. Chem. Phys., 72, 5639 (1980). Chlorine polarization was d-type with an exponent of 0.6.Google Scholar
[9] The carbon double-zeta basis set was the (9s5p)/[3s2p] contraction from Dunning, T. H., J. Chem. Phys., 53, 2823 (1970).CrossRefGoogle Scholar
The hydrogen double-zeta basis set was the (4s)/[2s] contraction of Dunning, T. H., J. Chem. Phys., 53, 2823 (1970) with scale factor of 1.2.Google Scholar
[10] MOLECULE/SWEDEN is a system of electronic structure codes written by Almlöf, J., Bauschlicher, C. W., Blomberg, M. R. A., Chong, D. P., Heiberg, A., Langhoff, S. R., Malmqvist, P. A., Rendeli, A. P., Roos, B. O., Siegbahn, P. E. M., Taylor, P. R..Google Scholar
[11] Harding, L. B., J. Am. Chem. Soc. 103, 7469 (1981).Google Scholar
[12] Hsu, W. L., Appl. Phys. Lett. 59, 1427 (1991).Google Scholar