摘要
运用第一性原理,计算并分析了氧分子在Ag(111)表面吸附的结构和电子态,分别计算了顶位,单桥,双桥,谷位四种吸附结构,以及在上述结构下Ag(111)表面的弛豫特性、吸附能量、功函数等一系列物理量.研究表明,双桥位吸附为最佳吸附位,其O-O键长最大,吸附能最低,达到-4.111eV;因O2吸附位置的不同而导致每层Ag原子层距的不规律变化;O2在Ag(111)上成1πg*健.
In this paper,the structure and electronic states of Ag（111）/O2 surface by the first-principle theory are calculated and analyzed.Four adsorbing surface structures are calculated respectively.Physical quantities such as the relaxation properties,the adsorbed energy,work function are also obtained.It is shown through the results that the adsorbed energy of the optimum structure is-4.111eV,the distance between different slabs change with the different adsorbed sites of O2,and O2 behaves 1πg＊ in Ag（111）.
出处
《昆明理工大学学报（自然科学版）》
CAS
北大核心
2012年第1期21-24,共4页
Journal of Kunming University of Science and Technology(Natural Science)
基金
国家自然科学基金(E041601)
关键词
第一性原理
吸附能
表面吸附
the first-principle
the adsorbed energy
surface adsorption
