Abstract

Arguments in favor of 2 × 2-type reconstructions and against a purely 2 × 1 reconstruction on the Si(100) surface are presented. These are based on (1) total-energy calculations, (2) the extra (1/2, 1/2) diffuse intensities observed in He and electron diffraction experiments, (3) a comparison of the experimental and calculated surface state band dispersions, and (4) the observation in angle resolved photoemission measurements of two surface states with equal binding energies but differing by a (1/2, 1/2)-type wave vector.

© 1980 Optical Society of America

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  1. M. J. Cardillo, G. E. Becker, Phys. Rev. B 21, 1497 (1980) and references therein.
    [CrossRef]
  2. T. Ichikawa, S. Ino, Surf. Sci. 85, 221 (1979).
    [CrossRef]
  3. F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
    [CrossRef]
  4. T. D. Poppendieck, T. C. Ngoc, M. B. Webb, Surf. Sci. 75, 287 (1978).
    [CrossRef]
  5. S. Y. Tong, A. L. Maldondo, Surf. Sci. 78, 459 (1978).
    [CrossRef]
  6. S. J. White, D. P. Woodruff, Surf. Sci. 64, 131 (1977).
    [CrossRef]
  7. R. E. Schlier, H. E. Farnsworth, J. Chem. Phys. 30, 917 (1959).
    [CrossRef]
  8. J. J. Lander, J. Morrison, J. Chem. Phys. 37, 729 (1962).
    [CrossRef]
  9. P. M. Gundry et al., Surf. Sci. 43, 647 (1974).
    [CrossRef]
  10. J. A. Appelbaum, D. R. Hamann, Surf. Sci. 74, 21 (1978).
    [CrossRef]
  11. J. E. Rowe, S. B. Christman, J. Vac. Sci. Technol. 17, 220 (1980); J. E. Rowe, H. Ibach, Phys. Rev. Lett. 32, 421 (1974).
    [CrossRef]
  12. F. J. Himpsel, D. E. Eastman, J. Vac. Sci. Technol. 16, 1297 (1979); D. E. Eastman, J. Vac. Sci. Technol. 17, 489 (1980).
    [CrossRef]
  13. P. E. Wierenga, M. J. Sparnaay, A. Van Silfhout (to be published).
  14. D. J. Chadi, Phys. Rev. Lett. 43, 43 (1979); J. Vac. Sci. Technol. 16, 1290 (1979).
    [CrossRef]
  15. W. S. Verwoerd, Surf. Sci. (to be published).
  16. J. Ihm, M. L. Cohen, D. J. Chadi, Phys. Rev. B 21, 4592 (1980).
    [CrossRef]
  17. J. A. Appelbaum, G. A. Baraff, D. R. Hamann, Phys. Rev. Lett. 35, 729 (1975); Phys. Rev. B 14, 588 (1976).
    [CrossRef]
  18. G. P. Kerker, S. G. Louie, M. L. Cohen, Phys. Rev. B 17, 706 (1978).
    [CrossRef]
  19. G. J. Russell, Surf. Sci. 19, 217 (1970).
    [CrossRef]
  20. L. Y. L. Shen, Surf. Sci. 47, 685 (1975).
    [CrossRef]
  21. B. Z. Olshanetsky et al., Surf. Sci. 64, 224 (1977).
    [CrossRef]

1980

M. J. Cardillo, G. E. Becker, Phys. Rev. B 21, 1497 (1980) and references therein.
[CrossRef]

J. E. Rowe, S. B. Christman, J. Vac. Sci. Technol. 17, 220 (1980); J. E. Rowe, H. Ibach, Phys. Rev. Lett. 32, 421 (1974).
[CrossRef]

J. Ihm, M. L. Cohen, D. J. Chadi, Phys. Rev. B 21, 4592 (1980).
[CrossRef]

1979

F. J. Himpsel, D. E. Eastman, J. Vac. Sci. Technol. 16, 1297 (1979); D. E. Eastman, J. Vac. Sci. Technol. 17, 489 (1980).
[CrossRef]

D. J. Chadi, Phys. Rev. Lett. 43, 43 (1979); J. Vac. Sci. Technol. 16, 1290 (1979).
[CrossRef]

T. Ichikawa, S. Ino, Surf. Sci. 85, 221 (1979).
[CrossRef]

F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
[CrossRef]

1978

T. D. Poppendieck, T. C. Ngoc, M. B. Webb, Surf. Sci. 75, 287 (1978).
[CrossRef]

S. Y. Tong, A. L. Maldondo, Surf. Sci. 78, 459 (1978).
[CrossRef]

G. P. Kerker, S. G. Louie, M. L. Cohen, Phys. Rev. B 17, 706 (1978).
[CrossRef]

J. A. Appelbaum, D. R. Hamann, Surf. Sci. 74, 21 (1978).
[CrossRef]

1977

B. Z. Olshanetsky et al., Surf. Sci. 64, 224 (1977).
[CrossRef]

S. J. White, D. P. Woodruff, Surf. Sci. 64, 131 (1977).
[CrossRef]

1975

L. Y. L. Shen, Surf. Sci. 47, 685 (1975).
[CrossRef]

J. A. Appelbaum, G. A. Baraff, D. R. Hamann, Phys. Rev. Lett. 35, 729 (1975); Phys. Rev. B 14, 588 (1976).
[CrossRef]

1974

P. M. Gundry et al., Surf. Sci. 43, 647 (1974).
[CrossRef]

1970

G. J. Russell, Surf. Sci. 19, 217 (1970).
[CrossRef]

1962

J. J. Lander, J. Morrison, J. Chem. Phys. 37, 729 (1962).
[CrossRef]

1959

R. E. Schlier, H. E. Farnsworth, J. Chem. Phys. 30, 917 (1959).
[CrossRef]

Appelbaum, J. A.

J. A. Appelbaum, D. R. Hamann, Surf. Sci. 74, 21 (1978).
[CrossRef]

J. A. Appelbaum, G. A. Baraff, D. R. Hamann, Phys. Rev. Lett. 35, 729 (1975); Phys. Rev. B 14, 588 (1976).
[CrossRef]

Baraff, G. A.

J. A. Appelbaum, G. A. Baraff, D. R. Hamann, Phys. Rev. Lett. 35, 729 (1975); Phys. Rev. B 14, 588 (1976).
[CrossRef]

Becker, G. E.

M. J. Cardillo, G. E. Becker, Phys. Rev. B 21, 1497 (1980) and references therein.
[CrossRef]

Cardillo, M. J.

M. J. Cardillo, G. E. Becker, Phys. Rev. B 21, 1497 (1980) and references therein.
[CrossRef]

Chadi, D. J.

J. Ihm, M. L. Cohen, D. J. Chadi, Phys. Rev. B 21, 4592 (1980).
[CrossRef]

D. J. Chadi, Phys. Rev. Lett. 43, 43 (1979); J. Vac. Sci. Technol. 16, 1290 (1979).
[CrossRef]

Christman, S. B.

J. E. Rowe, S. B. Christman, J. Vac. Sci. Technol. 17, 220 (1980); J. E. Rowe, H. Ibach, Phys. Rev. Lett. 32, 421 (1974).
[CrossRef]

Cohen, M. L.

J. Ihm, M. L. Cohen, D. J. Chadi, Phys. Rev. B 21, 4592 (1980).
[CrossRef]

G. P. Kerker, S. G. Louie, M. L. Cohen, Phys. Rev. B 17, 706 (1978).
[CrossRef]

Eastman, D. E.

F. J. Himpsel, D. E. Eastman, J. Vac. Sci. Technol. 16, 1297 (1979); D. E. Eastman, J. Vac. Sci. Technol. 17, 489 (1980).
[CrossRef]

Farnsworth, H. E.

R. E. Schlier, H. E. Farnsworth, J. Chem. Phys. 30, 917 (1959).
[CrossRef]

Gundry, P. M.

P. M. Gundry et al., Surf. Sci. 43, 647 (1974).
[CrossRef]

Hamann, D. R.

J. A. Appelbaum, D. R. Hamann, Surf. Sci. 74, 21 (1978).
[CrossRef]

J. A. Appelbaum, G. A. Baraff, D. R. Hamann, Phys. Rev. Lett. 35, 729 (1975); Phys. Rev. B 14, 588 (1976).
[CrossRef]

Himpsel, F. J.

F. J. Himpsel, D. E. Eastman, J. Vac. Sci. Technol. 16, 1297 (1979); D. E. Eastman, J. Vac. Sci. Technol. 17, 489 (1980).
[CrossRef]

Ichikawa, T.

T. Ichikawa, S. Ino, Surf. Sci. 85, 221 (1979).
[CrossRef]

Ihm, J.

J. Ihm, M. L. Cohen, D. J. Chadi, Phys. Rev. B 21, 4592 (1980).
[CrossRef]

Ino, S.

T. Ichikawa, S. Ino, Surf. Sci. 85, 221 (1979).
[CrossRef]

Jepsen, D. W.

F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
[CrossRef]

Jona, F.

F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
[CrossRef]

Kerker, G. P.

G. P. Kerker, S. G. Louie, M. L. Cohen, Phys. Rev. B 17, 706 (1978).
[CrossRef]

Lander, J. J.

J. J. Lander, J. Morrison, J. Chem. Phys. 37, 729 (1962).
[CrossRef]

Louie, S. G.

G. P. Kerker, S. G. Louie, M. L. Cohen, Phys. Rev. B 17, 706 (1978).
[CrossRef]

Maldondo, A. L.

S. Y. Tong, A. L. Maldondo, Surf. Sci. 78, 459 (1978).
[CrossRef]

Marcus, P. M.

F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
[CrossRef]

Morrison, J.

J. J. Lander, J. Morrison, J. Chem. Phys. 37, 729 (1962).
[CrossRef]

Ngoc, T. C.

T. D. Poppendieck, T. C. Ngoc, M. B. Webb, Surf. Sci. 75, 287 (1978).
[CrossRef]

Olshanetsky, B. Z.

B. Z. Olshanetsky et al., Surf. Sci. 64, 224 (1977).
[CrossRef]

Poppendieck, T. D.

T. D. Poppendieck, T. C. Ngoc, M. B. Webb, Surf. Sci. 75, 287 (1978).
[CrossRef]

Rowe, J. E.

J. E. Rowe, S. B. Christman, J. Vac. Sci. Technol. 17, 220 (1980); J. E. Rowe, H. Ibach, Phys. Rev. Lett. 32, 421 (1974).
[CrossRef]

Russell, G. J.

G. J. Russell, Surf. Sci. 19, 217 (1970).
[CrossRef]

Schlier, R. E.

R. E. Schlier, H. E. Farnsworth, J. Chem. Phys. 30, 917 (1959).
[CrossRef]

Shen, L. Y. L.

L. Y. L. Shen, Surf. Sci. 47, 685 (1975).
[CrossRef]

Shih, H. D.

F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
[CrossRef]

Sparnaay, M. J.

P. E. Wierenga, M. J. Sparnaay, A. Van Silfhout (to be published).

Tong, S. Y.

S. Y. Tong, A. L. Maldondo, Surf. Sci. 78, 459 (1978).
[CrossRef]

Van Silfhout, A.

P. E. Wierenga, M. J. Sparnaay, A. Van Silfhout (to be published).

Verwoerd, W. S.

W. S. Verwoerd, Surf. Sci. (to be published).

Webb, M. B.

T. D. Poppendieck, T. C. Ngoc, M. B. Webb, Surf. Sci. 75, 287 (1978).
[CrossRef]

White, S. J.

S. J. White, D. P. Woodruff, Surf. Sci. 64, 131 (1977).
[CrossRef]

Wierenga, P. E.

P. E. Wierenga, M. J. Sparnaay, A. Van Silfhout (to be published).

Woodruff, D. P.

S. J. White, D. P. Woodruff, Surf. Sci. 64, 131 (1977).
[CrossRef]

J. Chem. Phys.

R. E. Schlier, H. E. Farnsworth, J. Chem. Phys. 30, 917 (1959).
[CrossRef]

J. J. Lander, J. Morrison, J. Chem. Phys. 37, 729 (1962).
[CrossRef]

J. Phys. C

F. Jona, H. D. Shih, D. W. Jepsen, P. M. Marcus, J. Phys. C 12, L455 (1979).
[CrossRef]

J. Vac. Sci. Technol.

J. E. Rowe, S. B. Christman, J. Vac. Sci. Technol. 17, 220 (1980); J. E. Rowe, H. Ibach, Phys. Rev. Lett. 32, 421 (1974).
[CrossRef]

F. J. Himpsel, D. E. Eastman, J. Vac. Sci. Technol. 16, 1297 (1979); D. E. Eastman, J. Vac. Sci. Technol. 17, 489 (1980).
[CrossRef]

Phys. Rev. B

M. J. Cardillo, G. E. Becker, Phys. Rev. B 21, 1497 (1980) and references therein.
[CrossRef]

J. Ihm, M. L. Cohen, D. J. Chadi, Phys. Rev. B 21, 4592 (1980).
[CrossRef]

G. P. Kerker, S. G. Louie, M. L. Cohen, Phys. Rev. B 17, 706 (1978).
[CrossRef]

Phys. Rev. Lett.

J. A. Appelbaum, G. A. Baraff, D. R. Hamann, Phys. Rev. Lett. 35, 729 (1975); Phys. Rev. B 14, 588 (1976).
[CrossRef]

D. J. Chadi, Phys. Rev. Lett. 43, 43 (1979); J. Vac. Sci. Technol. 16, 1290 (1979).
[CrossRef]

Surf. Sci.

T. Ichikawa, S. Ino, Surf. Sci. 85, 221 (1979).
[CrossRef]

T. D. Poppendieck, T. C. Ngoc, M. B. Webb, Surf. Sci. 75, 287 (1978).
[CrossRef]

S. Y. Tong, A. L. Maldondo, Surf. Sci. 78, 459 (1978).
[CrossRef]

S. J. White, D. P. Woodruff, Surf. Sci. 64, 131 (1977).
[CrossRef]

P. M. Gundry et al., Surf. Sci. 43, 647 (1974).
[CrossRef]

J. A. Appelbaum, D. R. Hamann, Surf. Sci. 74, 21 (1978).
[CrossRef]

G. J. Russell, Surf. Sci. 19, 217 (1970).
[CrossRef]

L. Y. L. Shen, Surf. Sci. 47, 685 (1975).
[CrossRef]

B. Z. Olshanetsky et al., Surf. Sci. 64, 224 (1977).
[CrossRef]

Other

P. E. Wierenga, M. J. Sparnaay, A. Van Silfhout (to be published).

W. S. Verwoerd, Surf. Sci. (to be published).

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Figures (3)

Fig. 1
Fig. 1

Surface unit cells for the 2 × 1, c − 4 × 2, p − 2 × 2, and c − 2 × 2 surfaces are shown in (a)–(d), respectively. Large open and dotted circles are equivalent to type 1 and 2 atoms shown in Fig. 2. Second-layer atoms are shown as dark circles. Directions of surface atomic displacements from ideal and unrelaxed positions are shown.

Fig. 2
Fig. 2

Various surface reconstructions of the Si(100) surface can be represented as different stacking configurations of A- and B-type dimers shown in (a) and (b), respectively. The dimers are structurally equivalent except for the up–down vs down–up geometry along the dimerization direction. This figure shows a side view of the Si(100) surface with second-layer atoms represented by dark circles.

Fig. 3
Fig. 3

Surface state band dispersion obtained by Himpsel and Eastman12 is shown in (a). Dispersion was measured along the dashed line of the Brillouin zone shown in (b).

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