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采用第一性原理的密度泛函理论方法计算了清洁Cu(110)表面和吸附O原子的Cu(110)c(2×1)表面的原子结构,结构弛豫和电子结构,得到了各种表面结构参数.分别计算了O原子在Cu(110)表面三个可能吸附位置吸附后的能量,并给出了能量最低的吸附位置上各层原子的弛豫特性和态密度.结果表明O吸附后的Cu(110)表面有附加列(added-row)再构的特性,O原子吸附在最表层铜原子上方,与衬底Cu原子的垂直距离为0.016nm,以氧分子为能量基准的吸附能为-1.94eV;同时由于Cu3d-O2p态的杂化作用使得低于费米能级5.5￣6.0eV的范围内出现了局域的表面态.计算得到清洁的和氧吸附的Cu(110)表面的功函数分别为4.51eV和4.68eV.电子态密度的结果表明:在Cu(110)c(2×1)表面O吸附的结构下,吸附O原子和金属衬底之间的结合主要是由于最表层Cu原子3d态和O原子2p态的相互作用.
The atomic structure, structure relaxation and electronic structure of Cu (110) c (2 × 1) surface on Cu (110) surface and O atom on the surface were calculated using the first principles of density functional theory. Surface structure parameters were calculated.The energy of the O atoms adsorbed on the three possible adsorption sites on the Cu (110) surface were calculated and the relaxation properties and the density of states of the atoms on the lowest energy adsorption sites were given.The results showed that the O adsorption The post-Cu (110) surface has an added-row reconstruc- tion. O atoms are adsorbed on top of the outermost Cu atoms and have a perpendicular distance of 0.016 nm from the Cu atoms on the substrate. Can be -1.94eV; at the same time, local surface states appear in the range of 5.5 ~ 6.0eV below the Fermi level due to the hybridization of Cu3d-O2p state.Calcium (110) The work functions of the surface are 4.51eV and 4.68eV, respectively.The results of electronic density of states show that the bond between the adsorbed O atoms and the metal substrate is mainly at the structure of O adsorbed on the surface of Cu (110) c (2 × 1) Due to the interaction between the 3d surface of Cu atom and the 2p state of O atom.