The O <sub> 2 </ Sub> Mgo (100) Surface Adsorption Of The First Principle Molecular Dynamics Study

Car - Parrinello Molecular Dynamics, the unification of molecular dynamics and DFT(Density Functional Theory), has greatly enhanced the flexibility of DFT by enlarging the range of possible applications.In this paper, after briefly recalling the basics of CPMD method and the development of the CPMD code, firstly a cluster of 10 nodes is set up and the efficiency of parallel computing is studied on it for further computational chemistry study.Supported by this computing environment, for introducing the application of CPMD in the field of solid surface research, the process of O2 adsorption on the MgO surface is studied by CPMD in this article. After computing the different adsorption form, the different adsorption position, the adsorption distance and the adsorption ratio, some results are obtained: The adsorption is physical adsorption; For O2, the priority is the vertical adsorption; The energy of the system is lowest when O2 is adsorbed on the surface Mg, the equilibrium distance is 2.5 A; The addition energy should be put in the system to maintain the high adsorption ratio of O2; The dynamics of the adsorption process is studied, for the subsequent adsorbed O2, the position in the plane perpendicular to the surface, passing through the nearest Mg of the surface, and 2A to the preadsorbed O2 is preferred.