O_2在LiH晶体表面的吸附成键研究  

Study on Adsorption and Bond of Oxygen on LiH Crystal Surface

作　　者：蔡军[1] 王明玺[1] 薛卫东[1] 

机构地区：[1]四川师范大学化学与材料科学学院,四川成都610066

出　　处：《四川师范大学学报（自然科学版）》2007年第5期626-629,共4页Journal of Sichuan Normal University（Natural Science）

摘　　要：用CASTEP软件包中的GGA/RPBE基组,采用平面波超软赝势方法,计算了O2分子在LiH表面的最佳吸附方式为穴位垂直吸附.由吸附前后的态密度(DOS)图可知,成键主要由LiH的s、p轨道和O的2p轨道杂化而成,偶合构成σ键;成键峰重叠性较强,且峰增宽.从计算的布居数看,Li原子与吸附的O原子之间有0.24个电子转移,吸附属于离子型;其吸附能为-48.3 kJ/mol,为化学吸附.结果显示,氧气的氧化腐蚀没有形成新的氧化物Li2O.Based on GGA/RPBE group within CASTEP software package, absorption of oxygen molecule on LiH crystal surface was calculated using ultrasoft pseduopotentia plane wave method in this paper. The results show that perpendicular adsorption is the optimum adsorption mode of oxygen. According to density of state of pre-adsorption and adsorption, the main bonding is that LiH＇ s s, p orbit and oxygen atom＇ s 2p orbit hybridize and couple forming into tr bond. The bonding peak has stronger overlap and it becomes wide. From population number calculated, 0.24 electrons between Li atom and oxygen atom transferred. The adsorption belongs to ionic mode, adsorption energy is -48.3 kJ/mol. In conclusion, no new oxide such as Li2O is formed caused by oxidation erosion of oxygen.

关 键 词：LIH 化学吸附 DOS图 成键 

分 类 号：O552.33[理学—热学与物质分子运动论]