Liu Ying, He Tianjing, Chen Dongming, Liu Fanchen. DFT Study on Surface Reconstruction of Ag(110)-O(2×1)[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 654-660. doi: 1003-7713/2000/06-0654-07
Citation: Liu Ying, He Tianjing, Chen Dongming, Liu Fanchen. DFT Study on Surface Reconstruction of Ag(110)-O(2×1)[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 654-660. doi: 1003-7713/2000/06-0654-07

DFT Study on Surface Reconstruction of Ag(110)-O(2×1)

doi: 1003-7713/2000/06-0654-07
Funds:  National Science Foundation of China(29873043).
  • Received Date: 1999-12-21
  • 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 incterlayer 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.
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    沈阳化工大学材料科学与工程学院 沈阳 110142

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DFT Study on Surface Reconstruction of Ag(110)-O(2×1)

doi: 1003-7713/2000/06-0654-07
Funds:  National Science Foundation of China(29873043).

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 incterlayer 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.

Liu Ying, He Tianjing, Chen Dongming, Liu Fanchen. DFT Study on Surface Reconstruction of Ag(110)-O(2×1)[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 654-660. doi: 1003-7713/2000/06-0654-07
Citation: Liu Ying, He Tianjing, Chen Dongming, Liu Fanchen. DFT Study on Surface Reconstruction of Ag(110)-O(2×1)[J]. Chinese Journal of Chemical Physics , 2000, 13(6): 654-660. doi: 1003-7713/2000/06-0654-07

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