Skip to main content Accessibility help
×
Home

Molecular Dynamic Structure Investigations of the Surface Stability and Adsorption of H, H2, CH3, C2H2: (100) Diamond

  • Th. Frauenheim (a1), P. Blaudeck (a1) and D. Porezag (a1)

Abstract

Surface properties - stability and reconstruction - of clean and hydrogenated diamond (100) have been studied by real temperature molecular dynarnic (MD) simulations using an approximate density functional (DF) theory expanding the total electronic wave function in a minimal basis of localized atomic valence electron orbitals (LCAO - ansatz). The clean surface is highly unstable against a spontaneous dimerization resulting in a 2×1 reconstruction. Atomic hydrogen in the gas phase above the top surface at all temperatures and H2 molecules approaching the center of the dimer bond at room temperature are reactive in breaking the dimer π-bonds forming a monohydrogenated surface which maintains a stable 2×1 structure but with elongated surface C-C dimer bonds remaining stable against continuing hydrogen supply. The dihydrogenated surface taking a 1×1 structure, because of steric overcrowding dynamically becomes unstable against forming a 1×1 (alternating) di-, monohydrogenated surface. As first elementary reaction processes which may be discussed in relation to diamond growth we studied the thermal adsorption of CH3 and C2H2 onto a clean 2×l reconstructed (100) diamond surface.

Copyright

References

Hide All
[1] Frenklach, M. and Spear, K.E., J. Mater. Rem. 3, 133 (1988).
[2] Spear, K.E., J. Amer. Ceram. Soc. 72, 171 (1989).
[3] Angus, J.C. and Hayman, C.C., Science 241, 913 (1988) and J.C. Angus, Proc.of Symposium on Diamond and Diamond-like Materials, 175 -th Meeting of the Electrochem. Soc., LA, CA (1989).
[4] Htargue, C.J. Mc eds., Diamond and Diamnond-like Carbon Films, NATO Adv. Study Inst., Pisa, Plenum Press (1991).
[5] Pederson, M.R., Klein, B.M. and Broughton, J.Q., Phys. Rev. B38, 3825 (1988).
[6] Nath, K. and Anderson, A.B., Sol. State Commun. 66, 277 (1988).
[7] Dewar, M.J.S. and Thiel, W., J. Amer. Chem. Soc. 99, 4899 (1977).
[8] Verwoerd, W.S., Surf. Sci. 103,404 and ibid. 108, 153 (1981).
[9] Badziag, P. and Verwoerd, W.S., Surf. Sci. 183, 469 (1987).
[10] Zeng, X.M. and Smith, P.V., Surf. Sci. 256, 1 (1991).
[11] Pederson, M.R., Jackson, K.A. and Pickett, W.E., Preprint Adsorption of hydrocarbon radicals on the hydrogenated diamond surface (1990).
[12] Tsuda, M., Nakajima, M. and Oikawa, S., J. Amer. Chem. Soc. 108, 5780 (1986).
[13] Mehandru, S.P. and Anderson, A.B., J. Mater. Res. 5, 2286 (1990).
[14] Mehandru, S.P. and Anderson, A.B., Surf. Sci. 248, 369 (1991).
[15] Frauenheim, Th. and Blaudeck, P., Appl. Surf. Sci., accepted for publ. January (1992).
[16] Seifert, G., Eschrig, H. and Biegert, W., Zeitschr. Physikal. Chemie (Leipzig) 267, 529 (1986).
[17] Blaudeck, P., Frauenheim, Th., Porezag, D., Seifert, G. and Fromm, E., J. Phys. C, accepted for publ. Fehruary (1992).
[18] Hedin, L. and Lundquist, B.I., J. Phys. C4, 2064 (1971).
[19] Car, R. and Parinello, M., Phys. Rev. Lett. 55, 2471 (1985).
[20] Tomanek, D. and Schiuter, M.A., Phys. Rev. B36, 1208 (1987).
[21] Seifert, G. and Jones, R.O., Zeitschr. f. Physik D, (1991).
[22] Htamza, A.V., Kubiak, C.D. and Stulen, R.H., Surf. Sci. 23, 35 (1990).

Molecular Dynamic Structure Investigations of the Surface Stability and Adsorption of H, H2, CH3, C2H2: (100) Diamond

  • Th. Frauenheim (a1), P. Blaudeck (a1) and D. Porezag (a1)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed