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Ab initio calculations to the reactions of HF and HCl with Si(OH) 4 and (HO) 3 SiOSi(OH) 3 : Modeling of SiO 2 etching reactions
Author(s) -
Jenichen A.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520112
Subject(s) - chemistry , chemisorption , ab initio , perturbation theory (quantum mechanics) , computational chemistry , silicon , transition state , electronic correlation , ab initio quantum chemistry methods , hartree–fock method , molecule , catalysis , organic chemistry , physics , adsorption , quantum mechanics
The local mechanisms of dissociative chemisorption and reactive etching are investigated by molecular models modeling SiOH groups and SiOSi bridges at SiO 2 surfaces. The elementary reaction paths for the reactions of HF and HCl with SiO bonds of the models, Si(OH) 4 and (HO) 3 SiOSi(OH) 3 , are calculated by the Hartree–Fock method. The local transition‐state structures are nearly plane quadrangles with neighboring pentacoordinated silicon and tricoordinated oxygen atoms. For the reaction and activation energies, the electron correlation is considered by the Møller–Plesset perturbation theory. The results agree with experimental findings. © 1994 John Wiley & Sons, Inc.