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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。
Three-layer atomic cluster model was chosen to simulate the surface of Ag (110). Quantum chemistry electron density functional theory (DFT) was used to study the oxygen atoms adsorbed on the surface of Ag (110). The surface geometry of the adsorbed system can be optimized by combining the computational systems, and the related ionization energies and electron transition energies are given. Calculations show that the oxygen atoms are adsorbed on the long bridge sites of silver atoms and are located at about 0.4 银 above the silver surface. The oxygen atoms cause strong relaxation on the surface of silver atoms. The first and second layers of silver atoms expand in space; the second and third layers shrink in silver space. Due to the adsorption of oxygen atoms, the silver atom of the first layer appears to be missing and the silver atom of the second layer appears pairwise and the silver atom of the third layer appears to be bent.