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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 16, Number 11
BKCSDE 16(11)
November 20, 1995 

The Effect of H2O Chemisorption on the Reconstruction of the Si(100) Surface: a Theoretical Approach
Seongeun Yang, Hojing Kim*
The structure and electronic properties of the Si(100) surface is studied using the atom superposition and electron delocalization method. The energy released when the symmetric dimer surface is reconstructed to form the buckled dimer surface with p(2X2) symmetry is calculated to be 0.99 eV per dimer in the case of ideal clean surfaces. This indicates that the surface dimer buckling is intrinsic from the viewpoint of thermodynamics. The relaxation energy, when water is adsorbed on the clean symmetric dimer surface to form the buckled dimer surface, is 2.25 eV per dimer for appropriate coverages. These results show that H2O molecule could induce a reconstruction of the surface structure through adsorption. The buckling of the surface dimer is, therefore, more favorable under the existence of water vapour. This conclusion supports the recently obtained experimental observations by Chander et al.
1028 - 1032
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