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Ti/Al_2O_3和Ni/Al_2O_3界面电子结构的量子化学研究
作者:任海兰 刘韩星 欧阳世翕 
单位:中国科学院武汉物理所 武汉工业大学材料复合新技术国家重点实验室 
关键词:金属陶瓷界面 离散变分Xα自洽场方法 原子簇 光电子能谱 
分类号:TQ174.758.22
出版年,卷(期):页码:1997,25(6):0-0
DOI:
摘要:
采用量子化学离散变分方法,对Ti/Al2O3和Ni/Al2O3界面的电子结构进行研究。结果表明:相对于表面氧的四面体空位,两种体系中的金属原子均优先占据表面氧的八面体空位,计算的分子价轨的态密度与光电子能谱的实验结果符合较好,Ti,Ni的存在引起Al2O3中Al净电荷及Al—O键级的不同也与光电子能谱的实验结果相一致。
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The SCCDVXα method was employed to investigate the electronic structure of Ti/Al_2O_3 and Ni/Al_2O_3 interfaces.The calculated results show that Ti and Ni atoms occupy octahedra sites in priority to tetrahedra sites.The valence bonds in the calculated densities of states were in good agreement with XPS results.The influence of the sites of Ti and Ni atoms on the net charge of inner Al atoms and the Al—O bonds were investigated, and the results were accordant with the experimental results.
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基金项目:
国家自然科学基金,国家高技术新材料领域专家委员会联合资助
作者简介:
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参考文献:
1高孝恢.分子轨道法研究硅酸盐的分子结构.化学学报,1985;43:10012LindbladM,PakkanenTA.ClustermodelsfortheinteractionofHClwithnonpolarsurfacesofγAl2O3.SurfaceSci-ence,1993;286:3333LiuHanxing,YeNeng.TheelectronicstructureofAg/MgO(100)studybyhartrefockslatermethod.材料研究学报,1994;增刊(Ⅰ):5124OchuchiFS,KohyamaM.Electronicstructureandchemicalreactionsatmetal-aluminaandmetal-aluminiumnitridein-terfaces.JAmCeramSoc,1991;74:11635LiuHanxing,ZhangHanlin,RenHailan,etal.TheinfluenceoftheclustermodelsonthestudyofelectronicstructureofMgO/Ag(001)interface.CeramicInternational,1996;22:796肖慎修.量子化学中的离散变分Xα方法及其程序.成都:四川大学出版社,19867李俊清.量子化学中的Xα方法及其应用.合肥:安徽科学技术出版社,19848刘韩星,任海兰,张汉林等.金属(Ti,Ni)/Al2O3界面电子结构的光电子能谱研究.化学学报,1996;55:8889任海兰,刘韩星,张汉林等.Cr,Fe,Cu/Al2O3界面化学结构的光电子能谱研究.物理化学学报,1996;12:90010张汉林,刘韩星,王典芬等.金属钛与陶瓷界面X射线光电子能谱研究.复合材料学报,1997(正在排印中)
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