| Study of H2O and HOCH2CH2OH Adsorption on the Relaxation Surface of β-Si3N4（0001） by Density Functional Theory |
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| 作者姓名： | PENG Xin-Yu ;WANG Xue-Ye ;WANG Ling ;TAN Yuan-Qiang |
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| 作者单位： | Key Laboratory of Environmentally Friendly Chemistry and Applications of Ministry of Education，College of Chemistry，Xiangtan University，College of Mechanical Engineering，Xiangtan University |
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| 基金项目： | Supported by the National Natural Science Foundation of China （50675185）, and the Scientific Research Fund of Education Department of Hunan Province （No. 05A002） |
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| 摘 要： | Density functional theory （DFT） B3LYP method is used to theoretically investigate the adsorption conformations of H2O and glycol on the relaxation surface of β-Si3N4（0001） with cluster models. For H2O, the most stable structure is that adsorbed through the H atom lying above a N（3） site of the relaxation surface of β-Si3N4（0001）; while for glycol, it is the one adsorbed via the H atom lying above the center of Si（2） and N（3） of the same relaxation surface. The adsorption energy, adsorption bond and transfer electrons of the two adsorbed substances prove that glycol is easy to be adsorbed on the relaxation surface of β-Si3N4（0001）.
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| 关 键 词： | 吸附作用 密度泛函理论 β-氮化硅 表面活性 |
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