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采用基于密度泛函理论的第一性原理研究了Cl与H2O共同吸附于Fe(100)晶面上的稳定几何结构与电子特性,得出了Cl与H2O在Fe(100)晶面上的最稳定吸附位置、相应的能量关系及表面电子结构特性.研究结果表明,Cl与H2O在Fe(100)晶面上的最稳定吸附位置为Cl在桥位,H2O在顶位;Cl的存在使Fe(100)/(H2O+Cl)共吸附体系能量升高,表面功函数减小,H2O与Fe(100)表面夹角增大,基底表层Fe原子有明显的弛豫与再构现象发生,O2p轨道在5eV附近有明显肩峰,Fe3d轨道在费米能级附近电子态密度显著改变.研究从几何结构和表面电子特性两方面说明了有Cl存在时表层Fe原子更趋于不稳定而易于失去电子.
The first-principles calculations based on density functional theory (DFT) have been used to investigate the stable geometry and electronic properties of Cl and H2O co-adsorbed on the Fe (100) crystal plane. The results show that the most stable adsorption sites of Cl and H2O on the Fe (100) crystal plane are Cl at the bridge site and H2O at the top site. The presence of Cl makes Fe (100) / (H2O + Cl), the surface work function decreases, the angle between H2O and Fe (100) increases, and relaxation and remodeling of Fe atoms in the substrate surface occur obviously. O2p The orbits show obvious acromion near 5eV, and the electronic density of states of Fe3d orbit changes significantly near the Fermi level.The study shows that the surface Fe atoms tend to be unstable and easily lost in the presence of Cl from both the geometric structure and surface electronic properties electronic.