Study of oxygen adsorption on β-Si3N4(0001) by the density functional theory
作者： Ling Wang , Xueye Wang , Yuanqiang Tan , Hanlu Wang , Cuili Zhang
DOI: 10.1016/J.CHEMPHYS.2006.09.032
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摘要: Abstract The density functional theory (DFT) B3LYP method is used to theoretically investigate the interaction of O 2 with β-Si 3 N 4 surface (0 0 0 1) at 1200 °C. All calculations have been performed 6-31G ∗ basis set level using H-saturated cluster. From total energy minimization, chemisorption on center molecule lying above an Si site and molecular axis paralleling most stable. After adsorption, O–O bond easier dissociate compared free . electron transferred from substrate occupies anti-bonding orbital, thus leading a weakening off strength, which reflected by elongated length. changing trend population vibrational frequency consistent change significant short adsorption length indicate that oxidation occurs 1200 °C more easily.
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