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

  • M. S. Melnik (a1) (a2), D. G. Goodwin (a1) and W. A. Goddard (a2)

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.

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[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. 433438.
Also Bai, B. J., Chu, C. J., Patterson, D. E., Hauge, R. H., and Margrave, J. L., J. Mater. Res. 8, 233 (1993).
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[3] Mehandru, S. P. and Anderson, A. B., Surf. Sci. 248 (3), 369 (1991).
[4] Chu, C. J., D'Evelyn, M. P., Hauge, R. H., J. Appl. Phys., 70 (3), 1695 (1991).
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. 1522.
[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. F165.
[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.
[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.
[8] The fluorine triple-zeta basis set was the (11s7p)/[5s3p] contraction from Huzinaga, S., Sakai, Y., J. Chem. Phys., 50, 1371 (1969).
The exponent for the fluorine (Id) polarization function was taken from Dunning, T. H., J. Chem. Phys., 90, 1007 (1989).
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.
[9] The carbon double-zeta basis set was the (9s5p)/[3s2p] contraction from Dunning, T. H., J. Chem. Phys., 53, 2823 (1970).
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.
[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..
[11] Harding, L. B., J. Am. Chem. Soc. 103, 7469 (1981).
[12] Hsu, W. L., Appl. Phys. Lett. 59, 1427 (1991).

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

  • M. S. Melnik (a1) (a2), D. G. Goodwin (a1) and W. A. Goddard (a2)

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