Theory of adsorption of Cl2 molecules on GaAs(001) surfaces

Surface Science

Volumn 357-358, Issue , 1996, Pages 322-326

  Ohno, Takahisa ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

Adatoms; Chemisorption; Density functional calculations; Etching; Gallium arsenide; Halogens; Surface chemical reaction

Indexed keywords

CHEMICAL BONDS; CHLORINE; DESORPTION; DISSOCIATION; ETCHING; GEOMETRY; MOLECULES; SEMICONDUCTING GALLIUM ARSENIDE; STABILITY; SURFACES;

ADATOMS; DENSITY FUNCTIONAL CALCULATIONS; DIMER; EXOTHERMIC REACTION; FIRST PRINCIPLES PSEUDOPOTENTIAL DENSITY FUNCTION; SURFACE CHEMICAL REACTION;

CHEMISORPTION;

EID: 0030169475     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/0039-6028(96)00174-4     Document Type: Article

References (13)

1. A. Ludviksson, M. Xu and R.M. Martin, Surf. Sci. 277 (1992) 282.
2. M.P. Teter, M.C. Payne and D.C. Allan, Phys. Rev. B 40 (1989) 12255.
3. J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh and C. Fiolhais, Phys. Rev. B 46 (1992) 6671.
4. B. Hammer, K.W. Jacobsen and J.K. Norskov, Phys. Rev. Lett. 70 (1993) 3971.
5. L. Kleinman and D.M. Bylander, Phys. Rev. Lett. 48 (1982) 1425.
6. M.D. Pashley, K.W. Haberern, W. Friday, J.M. Woodall and P.D. Kirchner, Phys. Rev. Lett. 60 (1988) 2176.
7. T. Ohno, Phys. Rev. Lett. 70 (1993) 631.
8. Both the Ga-rich GaAs(001)-(4×2) surface and the As-rich (2×4) surface obey the electron counting rule; all Ga dangling bonds are empty and all As dangling bonds are filled.
9. T. Ohno and K. Shiraishi, Phys. Rev. B 42 (1990) 11194; K. Shiraishi, J. Phys. Soc. Jpn. 59 (1990) 3455.
10. T. Ohno and K. Shiraishi, Phys. Rev. B 42 (1990) 11194; K. Shiraishi, J. Phys. Soc. Jpn. 59 (1990) 3455.
11. The resultant surface, where the center Ga dimer is broken with each Ga atom being bonded to one Cl atom, obeys the electron counting rule. In other words, the Ga dangling bonds on the two side Ga dimers remain empty after chlorination of the center Ga dimer.
12. 2 molecules will always adsorb dissociatively over Ga dimers with no potential barrier.
13. 2 dissociative adsorption as explained in the text.