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DFT Study on Surface Reconstruction of Ag(110)-O(2×1)
Liu Ying,He Tianjing,Chen Dongming,Liu Fanchen
Author NameAffiliationE-mail
Liu Ying Department of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
He Tianjing Department of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026 tj1b@ustc.edu.Cn 
Chen Dongming Department of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Liu Fanchen Department of Chemical PhysicsUniversity of Science and Technology of ChinaHefei 230026  
Abstract:
Using a three - layer cluster model,we calculated the bonding energy of the Ag(110)- O(2× 1)phase by DFT method. O atoms are found to occupy the long - bridge site 0. 04_ above the silver atoms . At the same time,we confirmed the missing - row reconstruction with the formation of the - Ag -O - Ag - chains along the ‘ 110 a direction. The top three layers of Ag surface are strongly relabed,with an ebpansion of the first - to - second layer distance,and a contraction of the second - to - third inc terlayer spacing,compared to the ideal silver crystal spacing,respectively. A pairing effect of the second-layer Ag atoms and a slightly buckling effect of the third - layer Ag atoms are also found. The results are well consistent with the ebperimental and other theoretical results.
Key words:  Silver cluster,Atomic adsorption,Surface relabation and reconstruction,DFT method
FundProject:国家自然科学基金资助项目(298783043)
氧原子在银原子簇表面吸附重构的DFT研究
刘瑛,何天敬*,陈东明,刘凡镇
摘要:
选取三层原子簇模型模拟Ag(110)表面,采用量子化学的电子密度泛函方法(DFT)研究了氧原子吸附在Ag(110)表面而引起银表面的多种重构现象。通过计算体系结合能优化得到吸附后体系的表面几何构型,并给出了相关的电离能、电子跃迁能。计算表明:氧原子吸附在银原子的长桥位上,位于银表面之上约0.4 处,氧原子的吸附引起银原子表面强烈弛豫。第一、二层银原子间距扩张;第二、三层银原子间距收缩。由于氧原子的吸附,第一层银原子出现丢失行现象,第二层银原子出现两两成对现象,而第三层银原子出现弯曲现象。
关键词:  银原子簇  氧原子吸附  表面弛豫和重构  电子密度泛函方法
DOI:1003-7713/2000/06-0654-07
分类号: