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Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2-10) Clusters
Peng Wang,Ming-xia Yang,Sheng-li Zhang,Shi-ping Huang*,Hui-ping Tian*
Author NameAffiliationE-mail
Peng Wang Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China  
Ming-xia Yang Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China  
Sheng-li Zhang Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China  
Shi-ping Huang* Division of Molecule and Materials Simulation, State Key Laboratory of Organic-Inorganic Compos-ites, Beijing University of Chemical Technology, Beijing 100029, China huangsp@mail.buct.edu.cn 
Hui-ping Tian* Research Institute of Petroleum Processing, SINOPEC, Beijing 100083, China tianhp@ripp-sinopec.com 
Abstract:
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 aver-age 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 MnMgn-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 3.00 μB. Their magnetic be-havior is attributed to the impurity Mn atom, the charge transfer modes, and the size of MnMgn-1On clusters.
Key words:  Density functional theory, MnMgn-1On cluster, Electronic property, Magnetic property
FundProject:
Density Functional Theory Study on Electronic and Magnetic Properties of Mn-doped (MgO)n (n=2~10) Clusters
王鹏,杨明霞,张胜利,黄世萍*,田辉平*
摘要:
利用密度泛函理论方法优化了纯的和Mn原子掺杂的(MgO)n (n=2~10)团簇的几何结构. 在Mn原子掺杂的氧化镁结构中, 获得了一系列的同分异构体和与之相对应的总能量.MnMgn-1On(n=2~10)的几何构型显示Mn原子优先取代低配位的Mg原子. 结构稳定性分析表明,除了(MgO)10团簇外,其它纯的和掺杂结构的平均结合能均随着团簇的增大而增强. MnMgn-1On团簇的二阶能量差结果表明MnMg5O6和MnMg8O9比相邻的团簇表现出更高的相对稳定性. 除了MnMgO2团簇的磁矩为3.00 μB外,其它掺杂结构的磁矩均为5 μB左右. 它们的磁性主要受电荷转移大小、原子在结构中的位置以及结构尺寸所影响.
关键词:  密度泛函理论,MnMgn-1On团簇,电子性质,磁性
DOI:10.1063/1674-0068/26/01/35-42
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