TY - JOUR
T1 - Adsorption of triplet O2 on Si(100)
T2 - The crucial step in the initial oxidation of a silicon surface
AU - Fan, X. L.
AU - Zhang, Y. F.
AU - Lau, W. M.
AU - Liu, Z. F.
PY - 2005/1/14
Y1 - 2005/1/14
N2 - It has long been understood that a precursor mediated chemisorption is a significant part of the dynamics for the adsorption of O2 on Si(100), which is a much studied model system of surface reaction with considerable technological relevance. However, theoretical studies on the interaction between O2 and Si(100) have been focused on the excited singlet state of O2 and unable to explain the observations in surface scattering experiments. We demonstrate by first principles calculations that such a focus is misplaced. In reality, triplet O2 can also react with Si(100), after overcoming small barriers, and its reaction paths provide a full account for experiments. Our results highlight the important role played by triplet O2 in surface oxidation.
AB - It has long been understood that a precursor mediated chemisorption is a significant part of the dynamics for the adsorption of O2 on Si(100), which is a much studied model system of surface reaction with considerable technological relevance. However, theoretical studies on the interaction between O2 and Si(100) have been focused on the excited singlet state of O2 and unable to explain the observations in surface scattering experiments. We demonstrate by first principles calculations that such a focus is misplaced. In reality, triplet O2 can also react with Si(100), after overcoming small barriers, and its reaction paths provide a full account for experiments. Our results highlight the important role played by triplet O2 in surface oxidation.
UR - http://www.scopus.com/inward/record.url?scp=18144380381&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.94.016101
DO - 10.1103/PhysRevLett.94.016101
M3 - 文章
AN - SCOPUS:18144380381
SN - 0031-9007
VL - 94
JO - Physical Review Letters
JF - Physical Review Letters
IS - 1
M1 - 016101
ER -