Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped （MgO）n （n=2-10） Clusters  

Mn掺杂（MgO）n（n=2-10）团簇的电子性质和磁性分析：密度泛函理论

作　　者：王鹏[1] 杨明霞[2] 张胜利[2] 黄世萍[2] 田辉平[1] 

机构地区：[1]中国石油化工科学研究院,北京100083 [2]北京化工大学有机无机复合材料国家重点实验室,北京100029

出　　处：《Chinese Journal of Chemical Physics》2013年第1期35-42,I0003,共9页化学物理学报（英文）

摘　　要：We study the geometries, stabilities, electronic and magnetic properties of （MgO）n （n=2-10） clusters doped with a single Mn atom using the density functional theory with the gener- alized gradient approximation. The optimized geometries show that the impurity Mn atom prefers to replace the Mg atom which has low coordination number in all the lowest-energy MnMgn-1On （n=2-10） structures. The stability analysis clearly represents that the average binding energies of the doped clusters are larger than those of the corresponding pure （MgO）n clusters. Maximum peaks of the second order energy differences are observed for MnMg~_1On clusters at n=6, 9, implying that these clusters exhibit higher stability than their neighboring clusters. In addition, all the Mn-doped Mg clusters exhibit high total magnetic moments with the exception of MnMgO2 which has 3.00μB. Their magnetic behavior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn- 1On clusters.

关 键 词：Density functional theory MnMgn-1On cluster Electronic property MAGNETICPROPERTY 

分 类 号：O[理学]