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Mechanisms for H 2 O decomposition on the Si(111)‐7 × 7 surface: A DFT cluster model study
Author(s) -
Peng Xinyu,
Wang Xueye,
Liu Liming,
Wang Yanling,
Tan Yuanqiang
Publication year - 2010
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.22219
Subject(s) - dissociation (chemistry) , chemistry , density functional theory , molecule , cluster (spacecraft) , atom (system on chip) , decomposition , adsorption , oxygen atom , oxygen , crystallography , computational chemistry , chemical physics , organic chemistry , computer science , embedded system , programming language
The mechanisms for the complete decomposition of water molecules on the Si (111)‐7 × 7 surface were investigated theoretically. The reaction pathways for dissociation of four water molecules over the adatom and rest atom sites were calculated using the density functional theory (DFT) in conjunction with the B3LYP functional. The calculated results demonstrated that the initial OH bond dissociation from the first H 2 O to form the adsorbed OH species is more preferential on the adatom site (Si a ) than the rest atom site (Si r ) of Si (111)‐7 × 7. Four water molecules dissociate successively over the adatom site, backbonds of adatoms which are saturated by OH species can reasonably be the place of insertion of oxygen atoms, yielding a tetrahedral SiO 4 structure with one on top and three inserted oxygen atoms. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010