Theoretical calculations of H interacting with Si(100) 1 × 1

Joel A. Appelbaum; D. R. Hamann

doi:10.1103/PhysRevB.15.2006

Access by Xinjiang University

Theoretical calculations of H interacting with Si(100) 1 × 1

Joel A. Appelbaum and D. R. Hamann

Bell Laboratories, Murray Hill, New Jersey 07974

PDF

Phys. Rev. B 15, 2006 – Published 15 February, 1977

DOI: https://doi.org/10.1103/PhysRevB.15.2006

Abstract

We have performed fully self-consistent calculations of the electronic properties of a monolayer of H interacting with a Si(100) 1 × 1 surface in order to understand the chemisorptive properties of highly unsaturated Si surface atoms [Si (100) 1 × 1 has two broken bonds per surface atom]. A total of eight separate geometries were studied, corresponding to Si-H separations ranging from 2.8 to 4.4 a.u. It was found that the Si monolayer had an equilibrium separation of 2.86 a.u. and an equilibrium force constant of $k = 0.156$ a.u. The interaction potential between the H monolayer and the Si substrate was well fit by empirical interaction potentials of the Morse and Rydberg form, which implied a dissociation energy for the Si-H bond of 3.4 eV. The surface spectrum was also studied, the most interesting features of which were a Si-H bonding surface-state band similar in position to that found on Si(111), and a lone-orbital surface-state band, half occupied and essentially identical to the bridge bond state on clean Si(100).

References (13)

Bull. Am. Phys. Soc. 21, 304 (1976)
T. Sakurai and H. D. Hagstrum, Phys. Rev. B 14, 1593 (1976)
W. Monch, Solid State Phys. 13, 241 (1973)
H. Ibach, K. Horn, R. Dorn, and H. Luth, Surf. Sci. 38, 433 (1973) H. Ibach and J. E. Rowe, Phys. Rev. B 10, 710 (1974)
J. A. Appelbaum and D. R. Hamann, Phys. Rev. Lett. 34, 806 (1975) M. Schluter, K. M. Ho, and M. L. Cohen (unpublished)
J. A. Appelbaum and D. R. Hamann, Phys. Rev. B 6, 2166 (1972) Phys. Rev. Lett. 31, 106 (1973) ibid.32, 225 (1974)
J. A. Appelbaum, G. A. Baraff, and D. R. Hamann, Phys. Rev. B 11, 3822 (1974)
J. A. Appelbaum, G. A. Baraff, and D. R. Hamann, Phys. Rev. B 12, 5749 (1975)
J. Goodisman, Diatomic Interaction Potential Theory (Academic, New York, 1973), Vols. 1 and 2
Y. P. Varshni, Revs. Mod. Phys. 29, 664 (1957)
K. C. Pandey and J. C. Phillips, Phys. Rev. Lett. 32, 1433 (1974)
J. C. Slater, The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4
J. E. Spice, Chemical Binding and Structure (MacMillan, London, 1964)

[c1] Bull. Am. Phys. Soc. 21, 304 (1976)

[c2] T. Sakurai and H. D. Hagstrum, Phys. Rev. B 14, 1593 (1976)

[c3] W. Monch, Solid State Phys. 13, 241 (1973)

[c4] H. Ibach, K. Horn, R. Dorn, and H. Luth, Surf. Sci. 38, 433 (1973) H. Ibach and J. E. Rowe, Phys. Rev. B 10, 710 (1974)

[c5] J. A. Appelbaum and D. R. Hamann, Phys. Rev. Lett. 34, 806 (1975) M. Schluter, K. M. Ho, and M. L. Cohen (unpublished)

[c6] J. A. Appelbaum and D. R. Hamann, Phys. Rev. B 6, 2166 (1972) Phys. Rev. Lett. 31, 106 (1973) ibid.32, 225 (1974)

[c7] J. A. Appelbaum, G. A. Baraff, and D. R. Hamann, Phys. Rev. B 11, 3822 (1974)

[c8] J. A. Appelbaum, G. A. Baraff, and D. R. Hamann, Phys. Rev. B 12, 5749 (1975)

[c9] J. Goodisman, Diatomic Interaction Potential Theory (Academic, New York, 1973), Vols. 1 and 2

[c10] Y. P. Varshni, Revs. Mod. Phys. 29, 664 (1957)

[c11] K. C. Pandey and J. C. Phillips, Phys. Rev. Lett. 32, 1433 (1974)

[c12] J. C. Slater, The Self-Consistent Field for Molecules and Solids (McGraw-Hill, New York, 1974), Vol. 4

[c13] J. E. Spice, Chemical Binding and Structure (MacMillan, London, 1964)

Physical Review B

Export citation

Export citation

Theoretical calculations of H interacting with Si(100) 1 × 1

Abstract

References (13)

Outline

Information

Filter

Filter

Article Lookup

Enter a citation