TITLE

Atomistic mechanism of the initial oxidation of the clean Si(100)-(2×1) surface by O[sub 2] and SiO[sub 2] decomposition

AUTHOR(S)
Widjaja, Yuniarto; Musgrave, Charles B.
PUB. DATE
April 2002
SOURCE
Journal of Chemical Physics;4/1/2002, Vol. 116 Issue 13, p5774
SOURCE TYPE
Academic Journal
DOC. TYPE
Article
ABSTRACT
Density functional theory simulations are used to investigate the reaction mechanism of oxidation of the bare Si(100)-(2 x 1) surface by molecular oxygen. O[sub 2] adsorbs molecularly on the "up" surface Si atom with no activation barrier and an adsorption energy of 35 kcal/mol. Adsorbed O[sub 2] is found to be negatively charged. O[sub 2](a) then transforms into the peroxide bridge structure with a barrier of 10 kcal/mol and exothermicity of 33 kcal/mol. The bridged peroxide O[sub 2] then dissociates by first inserting one oxygen atom into the Si-Si dimer bond followed by insertion of the remaining oxygen atom into a Si-Si backbond. The activation barriers are 36 kcal/mol and 13 kcal/mol for the first and second oxygen insertions, respectively. We have also calculated the activation barriers for SiO[sub 2] film decomposition, which becomes prevalent at high temperatures, in which SiO(g) desorbs from SiO[sub 2] films. The SiO desorption barriers are found to be in the range of 65-67 kcal/mol.
ACCESSION #
6365846

 

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