%0 Journal Article %T 团簇ConAgm (n +m =13)表面吸附C2H4的第一性原理研究<br>First principles study of surface adsorption C2H4 on AgmCon(m+n=13) cluster %A 贾娜娜 %A 宋述鹏 %A 张远卓 %A 周和荣 %A 王今朝 %J 原子与分子物理学报 %D 2018 %X 基于密度泛函理论的第一性原理计算方法,本文对ConAgm(n+m=13)团簇的几何结构进行优化后,研究了C2H4分子在这类团簇的表面吸附行为,讨论了团簇的平均结合能、二阶能量差分、稳定性、DOS以及吸附前后键长的变化情况。结果表明,C2H4在团簇top位的吸附主要为物理吸附,而在face位和bridge位的吸附主要为化学吸附。吸附后,C2H4@Ag13的稳定性高于C2H4@Co13,且在face位吸附时C2H4@Co2Ag11的结构最为稳定。随着Co原子数的增加,团簇中原子间成键能力减弱,而d电子轨道则呈现出较强的相互作用,并导致其向能量相对高处发生转移<br>Geometrical structures and electronic properties of ConAgm(n+m=13) clusters were optimized by a first principles calculation method based on density functional theory. Adsorption processes of ethylene on ConAgm(n+m=13) surface after doping transition metal Co were calculated. The average binding energy, second order energy difference, stability, DOS and bond length change of clusters were also discussed. The results show that the adsorption of ethylene at ConAgm (n + m = 13) top is physical adsorption, while the adsorption of face and bridge is chemical adsorption. Non-localization of electrons in bimetallic clusters is enhanced due to the adsorption of ethylene. The stability of C2H4@Ag13 is significantly higher than that of C2H4@Co13 and the structure of C2H4@Co2Ag11 is the most stable in the face adsorption of ethylene. With the incorporation of Co atoms, the ability of bonding between atoms in clusters is weakened, and the d electron orbit exhibits a strong interaction, which leads to its transfer to the relatively high energy. %K 密度泛函理论 第一性原理 团簇 表面吸附 乙烯< %K br> %K Density Functional Theory First principles Cluster Surface adsorption C2H4 %U http://jamp.ijournals.cn/jamp/ch/reader/view_abstract.aspx?file_no=17089&flag=1