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

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.